Crystal Structures and

Crystal Geometry

CRYSTAL STRUCTURE ANALYSIS

Our present knowledge of crystal structures
has been obtained mainly by x-ray diffraction
techniques that use x-rays about the same
wavelength as the distance between crystal
lattice planes. However, before discussing the
manner in which x-rays are diffracted in
crystals, let us consider how x-rays are
produced for experimental purposes

X-Ray Sources

The x-ray spectrum emitted at 35 kV using a molybdenum target is shown

in Fig. 3.26. The spectrum shows continuous x-ray radiation in the
wavelength range from about 0.2 to 1.4 (0.02 to 0.14 nm) and two
spikes of characteristic radiation that are designated the K and K lines.
The wavelengths of the K and
K lines are characteristic for an element. For molybdenum, the K line
occurs at a wavelength of about 0.7 (0.07 nm). The origin of the
characteristic radiation is explained as follows. First, K electrons (electrons
in the n = 1 shell) are knocked out of the atom by highly energetic
electrons bombarding the target, leaving excited atoms. Next, some
electrons in higher shells (that is, n = 2 or 3) drop down to lower energy
levels to replace the lost K electrons, emitting energy of a characteristic
wavelength. The transition of electrons from the L (n = 2) shell to the K (n
= 1) shell creates energy of the wavelength of the K line, as indicated in
Fig. 3.27.

X-Ray Diffraction
Since the wavelengths of some x-rays are about equal to the distance between
planes of atoms in crystalline solids, reinforced diffraction peaks of radiation of
varying intensities can be produced when a beam of x-rays strikes a crystalline
solid. However, before considering the application of x-ray diffraction techniques to
crystal structure analysis, let us examine the geometric conditions necessary to
produce diffracted or reinforced beams of reflected x-rays. Consider a
monochromatic (single-wavelength) beam of x-rays to be incident on a crystal, as
shown in Fig. 3.28. For simplification let us allow the crystal planes of atomic
scattering centers to be replaced by crystal planes that act as mirrors in reflecting
the incident x-ray beam. In Fig. 3.28 the horizontal lines represent a set of parallel
crystal planes with Miller indices (hkl). When an incident beam of monochromatic
x-rays of wavelength strikes this set of planes at an angle such that the wave
patterns of the beam leaving the various planes are not in phase, no reinforced
beam will be produced (Fig. 3.28a). Thus destructive interference occurs. If the
reflected wave patterns of the beam leaving the various planes are in phase, then
reinforcement of the beam or constructive interference occurs (Fig. 3.28b).

Eq.(3.10)

Fig 3.28 (a) not reflected Rays, (b) reflected rays (c) same the wave omitted

Eq.(3.10)

Interpretation of X- Ray data