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Keep the cubic translations above, but attach an atomic basis with A at fractional crystal coordinates $(0,0,0)$ and B at $(u,0,0)$. Stipulate real, angle-independent relative scattering amplitudes $f_A=1$ and $f_B=0.6$. Neglect wave absorption, repeated crystal scattering and thermal motion. This is a point-scatterer model under the Born approximation, not a claim about the scattering strengths of named elements. Its crystal basis structure factor isHere $J$ is a dimensionless squared motif amplitude. Comparing it with measured integrated wave intensities requires the experimental geometry and detector response as well. The algebra follows directly by multiplying $F$ by its complex conjugate; the cross term records wave interference between the two sites.

With $u=1/2$, reflections with even $h$ have $J=2.56$, whereas odd $h$ gives $J=0.16$, a ratio of $16:1$. With $u=1/4$, the first four $(h00)$ values instead are $1.36,0.16,1.36,2.56$. Their geometrically possible positions are unchanged, although their strengths change. For equal stipulated amplitudes $f_A=f_B=1$ and $u=1/2$, the odd-$h$ amplitude vanishes exactly: an example of a systematic absence. Different motif weights can thus expose a repeat that equal weights conceal.

The same formula also proves an ambiguity: $u=1/4$ and $u=3/4$ give identical $J_{hkl}$ for every integer $h,k,l$, because $\cos (2\pi h(1-u))=\cos (2\pi hu)$. Yet $F_{100}$ changes from $1+0.6i$ to $1-0.6i$, reversing its wave phase. This particular ambiguity is inversion of the motif; it does not prove that these two simple motifs are distinct chemical substances. The conclusion is conditional on the stipulated real scattering amplitudes.

Bragg's law selects directions of constructive interference in coherent elastic scattering from equally spaced lattice planes:Here $d>0$ is the perpendicular interplanar spacing, $\lambda >0$ the incident wavelength, $n$ the positive integer diffraction order, and $\theta$ the Bragg angle, measured between the incoming beam and the lattice planes. The scattering deflection, between incoming and outgoing propagation directions, is $2\theta$. Thus a plotted detector angle $2\theta$ must be halved before insertion into Bragg's law. The $\theta$ in the parent elastic Bragg scattering condition denotes the full deflection; the present $\theta$ denotes half of it. ^[ref]

The lattice planes organize wave interference throughout a crystal structure; they are not literal metal mirrors or separate reflecting surfaces. The picture assumes elastic scattering, hence an unchanged wavelength, and sufficiently stable relative wave phases across the contributing lattice planes. X-ray wavelengths comparable with atomic interplanar spacings make these directions experimentally accessible. The sine cannot exceed one: an order exists geometrically only if $n\lambda /(2d)\le 1$. For $\lambda >2d$, even the first diffraction order is inaccessible. A geometrically possible direction need not have nonzero wave intensity; the crystal lattice structure factor and crystal basis structure factor also matter. ^[ref]

A crystal structure specifies the chemical species and spatial arrangement of the chemical atoms or ions in a crystal. For an ideal periodic structure, separate two ingredients: a Bravais lattice specifies the translations that repeat the arrangement, and an atomic basis of a crystal specifies the chemical motif repeated at every lattice point. The outward shape, or crystal habit, is a different description: the internal arrangement is what this article describes.

For a concrete two-dimensional model, choose primitive lattice translation vectors $a_1=(2,0)$ and $a_2=(0,1.5)$ in arbitrary length units. At every lattice point $R=m{a}_1+n{a}_2$, with integers $m,n$, place species A at $R$ and a different species B at $R+(0.65,0.55)$. Translating by $a_1$ or $a_2$ preserves both the positions and their chemical labels. Translating by $(0.65,0.55)$ sends one A position to a B position, so it is not a translation symmetry of the labeled structure. A picture of dots with the labels erased can therefore conceal essential chemical information.

A primitive unit cell contains one lattice point, but may contain several chemical atoms. A conventional unit cell can contain several lattice points to display the symmetry more clearly. Thus the conventional cube of a face-centered cubic lattice contains four lattice points, whereas a body-centered cubic lattice has two. Neither lattice name alone specifies which chemical species occupies the repeated motif. The NaCl conventional cell and coordination example makes the distinction explicit.

This separation is useful experimentally: interplanar spacings constrain the repeating geometry, while relative wave intensities also depend on the atomic basis of a crystal through the crystal basis structure factor. The Bragg crystal reflection experiment of 1913 describes the X-ray spectrometer, angular scans and detector checks in detail. Its conversion from angle to length is developed under Bragg's law; a geometrically possible reflection can still have zero wave intensity.

William Lawrence Bragg's 1913 structure determination supplied a complementary test. He directed X-rays through sodium chloride sections cut parallel to a cube face and recorded spots on photographic plates. Comparing section thicknesses tested how transmission altered the pattern: the relative spot strengths changed. Comparing related salts led him to two interpenetrating face-centered cubic lattices, one for each kind of constituent. He explicitly distinguished evidence for that arrangement from the still-needed identification of a single chemical atom with each scattering center. The photographs were evidence for a structural model, not direct pictures of labeled ions.^[ref]

For incident and outgoing unit propagation vectors ${\mathbf{s}}_{\mathrm{in}}$ and ${\mathbf{s}}_{\mathrm{out}}$, wavelength $\lambda >0$, and primitive lattice translation vectors $a_1,a_2,a_3$, the Laue equations areAll three must hold for the same wavelength and outgoing direction. The integers label a reciprocal lattice vector; they need not be coprime. For wavevectors ${\mathbf{k}}_{\mathrm{in},\mathrm{out}}=(2\pi /\lambda ){\mathbf{s}}_{\mathrm{in},\mathrm{out}}$, equivalentlyThis uses angular wavenumbers; the crystallographic convention without $2\pi$ instead uses $\mathbf{s}/\lambda$.^[ref]

For a short proof, translate a scatterer through $a_i$. Its incident wave phase changes by ${\mathbf{k}}_{\mathrm{in}}\cdot a_i$ and propagation to the same distant observation direction contributes $-{\mathbf{k}}_{\mathrm{out}}\cdot a_i$. The relative wave phase factor is therefore $\exp (-i\mathbf{G}\cdot a_i)$. It equals one for all lattice translations exactly when $\mathbf{G}$ belongs to the reciprocal lattice. A finite crystal lattice structure factor broadens the ideal maxima; the crystal basis structure factor can cancel them. Geometric phase matching is necessary for a sharp reflection, but does not guarantee a visible spot.

For elastic scattering, the additional constraint isIt is an Ewald sphere centered at $-{\mathbf{k}}_{\mathrm{in}}$ in the space of transfer vectors $\mathbf{G}$. The parent elastic Bragg scattering condition uses $q={\mathbf{k}}_{\mathrm{in}}-{\mathbf{k}}_{\mathrm{out}}=-\mathbf{G}$, so its displayed condition has the opposite sign. Both give Bragg's law for the same lattice planes.

Magnetic neutron diffraction uses scattering of neutrons by ordered magnetic moments to infer magnetic order. Neutrons also scatter from atomic nuclei, so a pattern can contain nuclear and magnetic contributions. A Bragg scattering peak encodes periodicity; it is not a photograph of an individual spin.

A minimal original calculation makes the extra periodicity visible. Consider identical nuclear scatterers at positions $x_n=na$, with equal neighboring separation $a$, and ordered magnetic moments alternating between $+m_A$ and $-m_B$. A two-site repeating block of length $2a$ has nuclear and magnetic scattering amplitudes, apart from common geometric factors,Here $b$ is the common nuclear scattering coefficient and $q$ the component of the scattering wave vector along the row. The magnetic expression assumes equally scattering point magnetic moments perpendicular to the scattering wave vector; real magnetic scattering measures the perpendicular component and has a momentum-dependent amplitude. This one-dimensional calculation is a periodicity illustration, not a finite-temperature solution for a chain.

For even $h$, $F_N=2b$ and $F_M=m_A-m_B$. For odd $h$, $F_N=0$ and $F_M=m_A+m_B$. Thus equivalent opposing magnetic sublattices, $m_A=m_B$, cancel in forward scattering but reinforce at the odd positions of the doubled period. The intensity is proportional to the squared magnitude of the scattering amplitude, so changing an amplitude's sign does not make a negative intensity.

This calculation also exposes a useful difference between antiferromagnetism and ferrimagnetism: with $m_A=2$ and $m_B=1$, magnetic squared amplitudes are $1$ at even $h$ and $9$ at odd $h$. Extra magnetic peaks can therefore occur in a ferrimagnet too. Identifying a real magnetic structure needs the full crystal basis structure factor, multiple reflections, and the allowed moment orientations, rather than a single extra peak.

In neutron diffraction, coherent elastic scattering adds scattering amplitudes from regularly positioned scatterers. Since $E_f=E_i$, the neutron scattering kinematics gives $k_f=k_i=2\pi /\lambda$ andFor lattice planes of interplanar spacing $d_{\mathrm{p}}$, constructive addition requires $Q=2\pi n/d_{\mathrm{p}}$ along the plane normal. Equating these expressions proves Bragg's law:For example, stipulate $d_{\mathrm{p}}=2$ ångströms and $\lambda =2$ ångströms. The first diffraction order has $\theta =30^{\circ }$ and detector deflection $60^{\circ }$. A peak position constrains a period; its intensity also depends on the crystal basis structure factor.

Clifford Glenwood Shull describes powdered sodium chloride, a crystal monochromator, and a shielded counter recording angular counts. Inserting cadmium measured background; substantial diffuse scattering complicated peak interpretation.^[ref]

Powdering supplies many crystal orientations. Comparing the angular peaks with Bragg's law constrains crystal structure; a background estimate helps distinguish specimen peaks from unwanted counts. A two-axis diffraction instrument has no separate outgoing energy analysis, so an angular pattern alone does not separate every inelastic contribution. The richer magnetic example, including a warm/cold comparison and its limits, is the manganese monoxide neutron diffraction experiment. Its extra peaks reveal magnetic order beyond the chemical periodicity; the associated magnetic neutron diffraction model is developed there.

Use temperature-dependent X-ray diffraction, with the crystal in a controlled heating stage and a detector measuring diffracted directions. A reflection occurs when the scattering wavevector matches a reciprocal lattice vector, or equivalently when Bragg's law $2d_{hkl}\sin \theta =\lambda$ is satisfied. Record peak positions and intensities while heating to infer changes in lattice spacings and structure.

A monatomic conventional BCC cell has nonzero crystal basis structure factor only when $h+k+l$ is even. For FCC the indices must be all even or all odd. The change in reflection selection and peak positions therefore distinguishes the phases. For instance, BCC starts with a $(110)$ family whereas FCC starts with $(111)$, when indexed in their own conventional cells.

The transformation can create multiple orientation variants, grains, strain and phase coexistence. A reciprocal point that formerly satisfied the diffraction geometry may disappear or move off a fixed detector; a loss of one spot alone does not identify the new phase. Thermal expansion shifts peaks, thermal motion weakens coherent intensities, and hot iron may oxidize without a protective atmosphere.

After transformation, scan crystal angle and scattering angle or use an area detector to locate the new reflections. If single-crystal order has been lost, powder X-ray diffraction or a sufficiently broad orientation survey collects rings or many grain reflections instead of relying on the original alignment. Index several new peaks using the FCC selection rule and fit their common lattice parameter; this probes the new structure even when the original crystal orientation is no longer usable.

To determine a crystal structure, scatter probes whose wavelength is comparable to atomic spacings, typically $0.1\mathrm{nm}$. X-ray diffraction, neutron diffraction and electron diffraction probe periodic order through coherent elastic scattering. With incident and outgoing wavevectors ${\mathbf{k}}_i,{\mathbf{k}}_f$, define $\mathbf{Q}={\mathbf{k}}_i-{\mathbf{k}}_f$. Elastic scattering has $|{\mathbf{k}}_i|=|{\mathbf{k}}_f|$ and constructive interference occurs when $\mathbf{Q}=\mathbf{G}$, a reciprocal lattice vector. The equivalent Bragg's law iswhere the detector scattering angle is $2\theta$, not $\theta$. Peak positions reveal plane spacings and the unit cell; systematic absent reflections constrain centring and the atomic basis.

For X-ray diffraction, a laboratory tube or a synchrotron supplies a collimated beam. In a monochromatic single-crystal experiment a goniometer rotates the specimen and an area detector records reflection positions and integrated wave intensities. A powder experiment uses many randomly oriented crystallites; the reflections form cones recorded as rings or peaks versus $2\theta$, permitting indexing and determination of lattice constants without selecting one crystallite. For a cubic cell, for example, $d_{hkl}=a/\sqrt{h^2+k^2+l^2}$. The white-beam Laue method is especially useful for crystal orientation.

The crystal basis structure factor isafter geometric and thermal corrections, including the Debye–Waller factor. For X-rays, $f_j$ describes scattering from the atomic electron density. Thus positions provide lattice geometry while relative wave intensities constrain atomic positions and species. Wave intensities do not directly give the phases of $F_{\mathbf{G}}$: structure refinement or other constraints must address the phase problem.

Neutron diffraction uses a reactor or spallation source, wavelength selection and a detector bank or time-of-flight detection. Neutrons interact with nuclei through nuclear scattering lengths that vary between elements and isotopes rather than simply with atomic number. This makes them useful for light atoms, isotope contrast and distinguishing some neighbours in the periodic table; their magnetic interaction also probes magnetic order. Electron diffraction in a transmission electron microscope gives strong signals from very small thin crystallites, although strong multiple scattering often complicates quantitative wave intensity analysis. These techniques complement one another.

A phonon dispersion relation requires both momentum and energy transfer, so elastic diffraction alone is insufficient. In coherent inelastic neutron scattering, the measured transfers for phonon creation areHere $\mathbf{q}$ is the phonon wavevector reduced into a Brillouin zone, and $s$ labels an acoustic phonon branch or optical phonon branch. Negative energy transfer corresponds to annihilating an already occupied phonon. For neutrons $E={\hslash }^2{k}^2/(2m_n)$, so wavelength and energy selection are linked. Typical thermal-neutron energies of a few to tens of millielectronvolts ($1\mathrm{meV}=10^{-3}$ electronvolts) are well matched to many lattice vibrations.

A triple-axis spectrometer uses a monochromator crystal to select ${\mathbf{k}}_i$, the sample as the second scattering axis, and an analyser crystal to select ${\mathbf{k}}_f$ before detection. Rotate these elements and the specimen to hold $\mathbf{Q}$ fixed while scanning $E_i-E_f$; inelastic peaks locate ${\omega }_s(\mathbf{q})$. Repeat at different $\mathbf{q}$ along symmetry directions to map the phonon dispersion relation. The dynamic structure factor governs peak weights, including the selection of phonon polarization by the scattering geometry. A time-of-flight spectrometer instead infers outgoing neutron energy from travel time over a known flight path and records many directions simultaneously.

Inelastic X-ray scattering can also resolve phonons when very high energy resolution is available. Optical Raman scattering and Brillouin scattering measure vibrations near the zone centre because photon momentum transfers are small compared with a typical reciprocal lattice spacing; they complement, rather than generally map the entire zone like, momentum-resolved neutron measurements. Ultrasound measurements give the long-wavelength sound speed, the initial slope $d\omega /dq$ of an acoustic phonon branch.

The phase problem is the loss of the wave phases of the crystal basis structure factors when an experiment records their squared magnitudes. Write $F_{hkl}=|F_{hkl}|e^{i{\varphi }_{hkl}}$. A Fourier series reconstruction of a periodic electron density uses both $|F_{hkl}|$ and ${\varphi }_{hkl}$, whereas an ordinary wave intensity measurement supplies only $|F_{hkl}{|}^2$. Estimating the missing phases therefore needs additional constraints or measurements.^[ref]

There is also an unavoidable choice of origin. Translating all motif positions by the same fractional crystal coordinate vector $t$ multiplies $F_{hkl}$ by $e^{2\pi i(h,k,l)\cdot t}$ without changing $|F_{hkl}{|}^2$. The physical arrangement is unchanged. A reconstructed coordinate list must therefore distinguish a coordinate convention from information actually recovered from the measurements.

Consider a chosen primitive cubic lattice $a{\mathbb{Z}}^3$ with $a=0.400\mathrm{nm}$ and one identical point scatterer per primitive unit cell. Retain the incident wavelength $\lambda =0.154\mathrm{nm}$. This is an ideal point model. Its reciprocal lattice vectors are $q=(2\pi /a)(h,k,l)$ for integer triples other than $(0,0,0)$. Write $S=h^2+k^2+l^2$. The associated interplanar spacing and first-order Bragg angle satisfyThe reflection labels $(hkl)$ use the Miller index convention, keeping unreduced triples to encode diffraction order. With that convention, set $n=1$ in Bragg's law for each label. The $(200)$ reflection is equivalently the second diffraction order of $(100)$: $d_{200}=a/2$ does not imply extra scatterers halfway between the occupied $(100)$ planes. Counting both descriptions as distinct reflections would count the same direction twice.

For $(100)$, $(110)$, $(111)$ and $(200)$, respectively, $S=1,2,3,4$ and the calculated interplanar spacings are $0.400000$, $0.282843$, $0.230940$ and $0.200000\mathrm{nm}$. Their calculated deflections $2\theta$ are $22.197435^{\circ }$, $31.594744^{\circ }$, $38.952948^{\circ }$ and $45.287481^{\circ }$. Equal steps in $S$ give equal steps in ${\sin }^2\theta$, not equal steps in $2\theta$. This regularity makes an angular pattern a test of a proposed crystal structure.

A real crystal structure has a Bravais lattice together with an atomic basis of a crystal. The crystal lattice structure factor selects the periodic directions; the crystal basis structure factor combines the scattering amplitudes of atoms within a unit cell and can cancel a reflection. Consequently Bragg's law alone predicts neither allowed reflections nor their wave intensities. ^[ref] Systematic absences further restrict observed families; for example, face-centered cubic lattice centering permits only indices all even or all odd in conventional cubic indexing. The four strips above apply to the stated primitive cubic lattice, not to sodium chloride or a face-centered cubic lattice. ^[ref]

Consider an original ideal one-dimensional monatomic harmonic oscillator chain with neighbor separation $a$, mass $M$ and nearest-neighbor restoring coefficient $K>0$. Its displacement equation isSubstitute the normal mode $u_r=u_0{e}^{i(qra-\omega t)}$. Since $e^{iqa}+e^{-iqa}-2=-4{\sin }^2(qa/2)$,Choose $a=4$ ångströms and ${\epsilon }_{\ast }=10\mathrm{meV}$. This is one acoustic phonon branch, distinct from the two-atom elastic example. It has $\epsilon (\pi /(2a))=5\sqrt{2}\mathrm{meV}$ and $\epsilon (\pi /a)=10\mathrm{meV}$.

For coherent creation of one phonon in a crystal, the excitation's wave vector $q$ and the measured transfer obey $Q=G+q$, with $G$ a reciprocal lattice vector. To connect the dispersion relation to an illustrative intensity, take zero temperature, longitudinal displacements and the first interval $Q=q\in (0,\pi /a]$, choosing $G=0$. Expand the scattering phase to first order, $e^{iQ(ra+u_r)}\simeq e^{iQra}(1+iQ{u}_r)$. The constant term supplies elastic scattering; the linear term creates one phonon. Its displacement matrix element is proportional to $1/\sqrt{\omega }$, so the squared amplitude has weight $Q^2/\epsilon (Q)$, apart from common factors. Normalize this weight to one at $Q=\pi /a$:The limit $w(0)=0$ follows from $\sin (\pi x/2)\sim \pi x/2$. Set $\sigma =0.4\mathrm{meV}$ and replace the ideal sharp line by a normalized Gaussian function:This chosen broadening illustrates readout width; it is not a measured resolution or a full spectrometer resolution function. Integrating over all $\Delta E$ gives $w(x)$. The small negative-energy tail is a broadening artifact, not a zero-temperature phonon-annihilation signal.

These panels separate three kinds of information: allowed reciprocal lattice positions, cancellation within a crystal basis structure factor, and an excitation's energy as a function of wave vector. The chain has no magnetic degrees of freedom, optical branches, damping or multi-phonon processes. It illustrates how one excitation could be read; it proves nothing about the completeness of a real material's excitation spectrum.

Choose a one-dimensional crystal with cell translation $a$ and two atoms per cell at $0$ and $d=a/2$. Here $d$ is an intracell displacement, distinct from the interplanar spacing $d_{\mathrm{p}}$ above. In a single-scattering approximation, a row of $N$ cells has scattering amplitudeThe sum selects reciprocal lattice positions $Q_h=2\pi h/a$ as $N$ becomes large. At these positions, the two-site crystal basis structure factor and its squared magnitude areConsequently $b_1=b_2=b$ gives even reflections of strength $4b^2$ and extinguishes the odd reflections. Choosing $b_1=b$, $b_2=b/2$ instead gives $9b^2/4$ and $b^2/4$: the odd/even ratio is $1/9$. Equal atomic numbers would not establish equal $b_j$ if the isotopes differ. The figure below plots these chosen coefficients, without assigning them to actual elements. Missing reflections can encode destructive wave interference within a cell, not the absence of matter at a site.

X-ray crystallographic structure inference is an inverse problem: infer a crystal structure from measured X-ray diffraction. A proposed unit cell and atomic basis of a crystal predict a pattern; structure determination asks which proposals survive comparison with that pattern. The useful separation is between directions and strengths. Peak positions constrain the reciprocal lattice and hence interplanar spacings; relative wave intensities constrain the motif through the crystal basis structure factor. Knowing a repeat distance does not locate all the chemical atoms within that repeat.

The lattice constant from two indexed reflections example isolates the geometric inference. Basis intensities and phase ambiguity then holds the translations fixed while changing the motif. Even complete, noiseless wave intensity data need not determine all wave phases: this is the phase problem. Chemical composition, symmetry, and additional measurements can supply constraints beyond the original pattern.^[ref]

X-ray diffraction is the angular redistribution of X-ray wave intensity through wave interference between scattered waves. In a crystal structure, repeated lattice translations select discrete outgoing directions by the Laue equations. A photographic plate can therefore turn invisible atomic periodicity into a visible constellation of spots. Their geometry constrains the Bravais lattice and its orientation; their wave intensities also depend on the crystal basis structure factor. Determining atomic positions belongs to X-ray crystallography and requires more information than recognizing a spot pattern.

The Laue X-ray diffraction experiment of 1912 established this phenomenon experimentally. The Laue method uses a fixed crystal structure with a range of incident wavelengths; the Bragg crystal reflection experiment of 1913 instead measured angularly resolved signals with a moving detector. These are different ways of finding the same coherent elastic scattering directions.