International Tables for Crystallography (2006). Vol. B, Section 1.2.1, p. 10.

1.2. The structure factor

BY P. COPPENS

1.2.1. Introduction 1.2.3. Scattering by a crystal: definition of a structure

factor
The structure factor is the central concept in structure analysis by
diffraction methods. Its modulus is called the structure amplitude. In a crystal of infinite size,  r† is a three-dimensional periodic
The structure amplitude is a function of the indices of the set of function, as expressed by the convolution
scattering planes h, k and l, and is defined as the amplitude of
scattering by the contents of the crystallographic unit cell, PPP
crystal r† ˆ unit cell r†   r na mb pc†, 1:2:3:1†
expressed in units of scattering. For X-ray scattering, that unit is n m p
the scattering by a single electron 2:82  10 15 m†, while for
neutron scattering by atomic nuclei, the unit of scattering length of
10 14 m is commonly used. The complex form of the structure where n, m and p are integers, and  is the Dirac delta function.
factor means that the phase of the scattered wave is not simply Thus, according to the Fourier convolution theorem,
related to that of the incident wave. However, the observable, which
is the scattered intensity, must be real. It is proportional to the ^ r†g
A S† ˆ Ff
PPP
square of the scattering amplitude (see, e.g., Lipson & Cochran, ˆ Ff ^ r
^ unit cell r†gFf na mb pcg, 1:2:3:2†
1966). n m p
The structure factor is directly related to the distribution of
scattering matter in the unit cell which, in the X-ray case, is the which gives
electron distribution, time-averaged over the vibrational modes of
PPP
the solid. ^ unit cell r†g
A S† ˆ Ff S ha kb lc †: 1:2:3:3†
In this chapter we will discuss structure-factor expressions for h k l
X-ray and neutron scattering, and, in particular, the modelling that
is required to obtain an analytical description in terms of the Expression (1.2.3.3) is valid for a crystal with a very large
features of the electron distribution and the vibrational displace- number of unit cells, in which particle-size broadening is negligible.
ment parameters of individual atoms. We concentrate on the most Furthermore, it does not account for multiple scattering of the beam
basic developments; for further details the reader is referred to the within the crystal. Because of the appearance of the delta function,
cited literature. (1.2.3.3) implies that S ˆ H with H ˆ ha ‡ kb ‡ lc .
The first factor in (1.2.3.3), the scattering amplitude of one unit
cell, is defined as the structure factor F:
R
^ unit cell r†g ˆ
F H† ˆ Ff unit cell  r† exp 2iH
r† dr: 1:2:3:4†
1.2.2. General scattering expression for X-rays
The total scattering of X-rays contains both elastic and inelastic
components. Within the first-order Born approximation (Born,
1926) it has been treated by several authors (e.g. Waller & Hartree,
1929; Feil, 1977) and is given by the expression 1.2.4. The isolated-atom approximation in X-ray
diffraction
PR  2
Itotal S† ˆ Iclassical n exp 2iS
rj † 0 dr , 1:2:2:1† To a reasonable approximation, the unit-cell density can be
n
described as a superposition of isolated, spherical atoms located
where Iclassical is the classical Thomson scattering of an X-ray beam at rj .
by a free electron, which is equal to e2 =mc2 †2 1 ‡ cos2 2†=2 for P
an unpolarized beam of unit intensity, is the n-electron space- unit cell r† ˆ atom; j r†   r rj †: 1:2:4:1†
j
wavefunction expressed in the 3n coordinates of the electrons
located at rj and the integration is over the coordinates of all
electrons. S is the scattering vector of length 2 sin =. Substitution in (1.2.3.4) gives
The coherent elastic component of the scattering, in units of the P P
scattering of a free electron, is given by F H† ˆ Ff ^ r
^ atom; j gFf rj †g ˆ fj exp 2iH
rj †
R P j j
Icoherent; elastic S† ˆ 0 exp 2iS
rj †j 0 drj2 : 1:2:2:2†
j 1:2:4:2a†
If integration is performed over all coordinates but those of the or
jth electron, one obtains after summation over all electrons
R P
Icoherent; elastic S† ˆ j  r† exp 2iS
r† drj2 , 1:2:2:3† F h, k, l† ˆ fj exp 2i hxj ‡ kyj ‡ lzj †
j
where  r† is the electron distribution. The scattering amplitude P
ˆ fj fcos 2 hxj ‡ kyj ‡ lzj †
A S† is then given by j
R
A S† ˆ  r† exp 2iS
r† dr 1:2:2:4a† ‡ i sin 2 hxj ‡ kyj ‡ lzj †g: 1:2:4:2b†
or fj S†, the spherical atomic scattering factor, or form factor, is the
^ r†g,
A S† ˆ Ff 1:2:2:4b† Fourier transform of the spherically averaged atomic density j r†,
in which the polar coordinate r is relative to the nuclear position.
where F^ is the Fourier transform operator. fj S† can be written as (James, 1982)
10

Copyright © 2006 International Union of Crystallography references