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Sodium Chloride (NaCl) Crystal
http://physicsopenlab.org/2018/01/22/sodium-chloride-nacl-crystal/
January 22, 2018
Sodium chloride, also known as salt or halite, is an ionic compound with
the chemical formula NaCl, representing a 1:1 ratio of sodium and chloride ions.
With molar masses of 22.99 and 35.45 g/mol respectively, 100 g of NaCl contain
39.34 g Na and 60.66 g Cl.
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The salient features of its structure are:
Chloride ions are ccp type of arrangement, i.e., it contains chloride ions at the
corners and at the center of each face of the cube.
Sodium ions are so located that there are six chloride ions around it. This
equivalent to saying that sodium ions occupy all the octahedral sites.
As there is only one octahedral site for every chloride ion, the stoichiometry is 1
: 1.
It is obvious from the diagram that each chloride ion is surrounded
by six sodium ions which are disposed towards the corners of a regular
octahedron. We may say that cations and anions are present in equivalent
positions and the structure has 6 : 6 coordination.
The structure of sodium chloride consists of eight ions a unit cell, four are
Na+ ions and the other four are Cl– ions.
In this structure, each corner ion is shared between eight unit cells, each ion a
face of the cell by two cells, each ion on a edge by four cells and the ion inside
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the cell belongs entirely to that unit cell.
So the positions of the ions are the followings (with Na at the center of axis) :
Na+ (0 0 0) (1/2 1/2 0) (1/2 0 1/2) (0 1/2 1/2)
Cl– (0 1/2 0) (1/2 0 0) (0 0 1/2) (1/2 1/2 1/2)
With this information we can compute the Structure Factor Fhkl, assuming the
scattering factors of Na and Cl are expressed by fNa and fCl, respectively. The
structure factors determines the amplitude and the phase of the diffracted
beams. The intensity (measured value) is linked to the squared module of the
Structure Factor.
Ihkl ∝ | Fhkl|2
Definition of
For a perfect crystal the lattice gives the reciprocal lattice, which determines the
positions (angles) of diffracted beams, and the basis gives the structure factor
which determines the amplitude and phase of the diffracted beams for the (hkl)
crystal plane.
where the sum is over all atoms in the unit cell, are the positional
coordinates of the jth atom, and is the scattering factor of the jth atom. The
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coordinates have the directions and dimensions of the lattice vectors
. That is, (0,0,0) is at the lattice point, the origin of position in the unit cell;
(1,0,0) is at the next lattice point along and (1/2, 1/2, 1/2) is at the body center of
the unit cell. defines a reciprocal lattice point at which
corresponds to the real-space plane defined by the Miller indices .
Face-centered cubic (FCC)
The FCC lattice is a Bravais lattice, and its Fourier transform is a body-centered
cubic lattice. However to obtain without this shortcut, consider an FCC crystal
with one atom at each lattice point as a primitive or simple cubic with a basis of 4
atoms, at the origin (0, 0, 0) and at the three adjacent face centers,
(1/2,1/2,0), (0,1/2,1/2) and (1/2,0,1/2). Equation becomes
with the result
The most intense diffraction peak from a material that crystallizes in the FCC
structure is typically the (111). Films of FCC materials like gold tend to grow in a
(111) orientation with a triangular surface symmetry. A zero diffracted intensity
for a group of diffracted beams (here, of mixed parity) is called a systematic
absence.
NaCl Strucure
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NaCl is composed by the Na+ FCC unit cell plus the displace Cl– FCC unit cell, thus
the calculation of is similar to the pure FCC case and becomes the following :
Fhkl =
that can be tabulated for each hkl triplet :
hkl Fhkl
100 0
110 0
111 4(fNa -fCl)
200 4(fNa +fCl)
210 0
211 0
220 4(fNa +fCl)
300 0
221 0
310 0
311 4(fNa -fCl)
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222 4(fNa +fCl)
It can be noted that the main peaks are the reflections from 200 and 220 planes,
whilst the reflection from the plane 111 is present but it is weak because it arises
from the scattering difference from the two types of ion.
Most of the alkali halides, alkaline earth oxides, and sulphides exhibit this
type of structure.
XRD Patterns
The first test performed was the complete 10° to 120° scan of the crystal, using
the non-filtered tube emission, configured at 30 KV and 80 μA. The result is shown
in the graph below, in which the Bragg reflections for the Kα and Kβ lines of the
copper are present. The reflections were highlighted for the order n = 1, n = 2 and
n = 3.
For the crystallographic analysis of sodium chloride we used the Nickel filter to
have monochromatic emission in correspondence only to the Kα line of the
copper at 0.1542 nm. We examined the NaCl crystal in the two orientations
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allowed by our protractor, corresponding to the crystal orientations (200) and
(020). The images below show the setup of the measurements and the Bragg
peaks obtained, both at about 31° 30′. Having obtained the same results, within
the experimental error, is the demonstration that we are dealing with a crystal of
cubic structure.
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By rotating by 45° the crystal, together with the crystal holder, with respect to the
movable arm, we sought the presence of reflections corresponding to the planes
(nn0), the graph below shows the result obtained with the Bragg peak
corresponding to the plane (220).
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Further experimental investigations can be made by diffraction from powders or
with the Laue technique having a small thickness single crystal available, but at
the moment we have to settle for what we have already obtained and proceed to
the “resolution” of the crystal with the available data.
“Solving” the Crystal Structure
From the checks made, described above, it has been established that the sodium
chloride crystal has a cubic structure. The variants of the cubic lattice are the
followings :
Primitive cubic
Body-centered cubic (bcc)
Face-centered cubic (fcc)
Diamond (or Zincblende)
each of these is characterized by a specific pattern of reflections. We verify that
the experimentally obtained Bragg peaks are compatible with the fcc structure.
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Meanwhile for a cubic crystal with lattice constant a, the distance d between
adjacent lattice planes (hkl) is computed as follows:
By combining the Bragg condition for the reflections with the above written
equation we get :
From which we deduce that, for the diffraction peaks, the ratio remains constant
and this allows to verify the type of cubic structure and to determine the lattice
constant a, if the wavelength λ of the X-rays is known. For the measured Bragg
reflections we can compile the following table for which we hypothesize an fcc
structure, using the following formulas:
λ = 0.1542 nm
d = λ / 2senθ
a = d x √(h2+k2+l2)
hkl 2θ d(nm) h2+k2+l2 √(h2+k2+l2) a(nm)
200 31.50 0.284 4 2 0.568
220 45.83 0.198 8 2.828 0.560
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The values of a obtained are congruent with each other, a sign of the correctness
of the initial hypotheses. They are also close to the correct value which turns out
to be 0.564 nm.
Laue Diffractogram
The image below shows the Laue diagram of a NaCl (100) single crystal with a
face-center cubic crystal lattice (fcc). If the diffraction pattern is rotated by 90°
around the direction of the primary beam, it is again brought to coincidence.
Since the primary beam impinges perpendicularly on the (100)-plane of the NaCl
crystal, the crystal direction is a fourfold axis of symmetry. The intensity of the
reflections depends on the reflecting crystal surface as well as on the spectral
intensity distribution of the X-rays.
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