Pearson symbol

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The Pearson symbol, or Pearson notation, is used in crystallography as a means of describing a crystal structure, and was originated by W. B. Pearson. [1] The symbol is made up of two letters followed by a number. For example:

Contents

The two (italicised) letters specify the Bravais lattice. The lower-case letter specifies the crystal family, and the upper-case letter the centering type. The number at the end of the Pearson symbol gives the number of the atoms in the conventional unit cell. [2]

Crystal family
atriclinic = anorthic
mmonoclinic
oorthorhombic
ttetragonal
hhexagonal
ccubic
Centring type + number of translation equivalent points
PPrimitive1
S, A, B, COne side/face centred2
IBody-centred (from German : innenzentriert) [3] 2
RRhombohedral centring (see below)3
FAll faces centred4

The letters A, B and C were formerly used instead of S. When the centred face cuts the X axis, the Bravais lattice is called A-centred. In analogy, when the centred face cuts the Y or Z axis, we have B- or C-centring respectively. [3]

The fourteen possible Bravais lattices are identified by the first two letters:

Crystal familyLattice symbolPearson-symbol letters
TriclinicPaP
MonoclinicPmP
SmS
OrthorhombicPoP
SoS
FoF
IoI
TetragonalPtP
ItI
HexagonalPhP
RhR
CubicPcP
FcF
IcI

Pearson symbol and space group

The Pearson symbol does not uniquely identify the space group of a crystal structure. For example, both the NaCl structure (space group Fm3m) and diamond (space group Fd3m) have the same Pearson symbol cF8.

Confusion also arises in the rhombohedral lattice, which is alternatively described in a centred hexagonal (a = b, c, α = β = 90°, γ = 120°) or primitive rhombohedral (a = b = c, α = β = γ) setting. The more commonly used hexagonal setting has 3 translationally equivalent points per unit cell. The Pearson symbol refers to the hexagonal setting in its letter code (hR), but the following figure gives the number of translationally equivalent points in the primitive rhombohedral setting. Examples: hR1 and hR2 are used to designate the Hg and Bi structures respectively.

Because there are many possible structures that can correspond to one Pearson symbol, a prototypical compound may be useful to specify. [2] Examples of how to write this would be hP12-MgZn or cF8-C. Prototypical compounds for particular structures can be found on the Inorganic Crystal Structure Database (ICSD) or on the AFLOW Library of Crystallographic Prototypes. [4] [5] [6]

Caution

The Pearson symbol should only be used to designate simple structures (elements, some binary compound) where the number of atoms per unit cell equals, ideally, the number of translationally equivalent points.

See also

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References

  1. W. B. Pearson, "A Handbook of Lattice Spacings and Structures of Metals and Alloys", Vol. 2, Pergamon Press, Oxford, 1967.
  2. 1 2 Nomenclature of Inorganic Chemistry IUPAC Recommendations 2005; IR-3.4.4, pp. 49–51; IR-11.5, pp. 241–242. IUPAC.
  3. 1 2 Page 124 in chapter 3. "Crystallography: Internal order and symmetry" in Cornelius Klein & Cornelius S. Hurlbut, Jr.: "Manual of Mineralogy", 21st edition, 1993, John Wiley & Sons, Inc., ISBN   0-471-59955-7.
  4. Mehl, Michael J.; Hicks, David; Toher, Cormac; Levy, Ohad; Hanson, Robert M.; Hart, Gus; Curtarolo, Stefano (2017). "The AFLOW Library of Crystallographic Prototypes: Part 1". Computational Materials Science. 136: S1-S828. arXiv: 1806.07864 . doi:10.1016/j.commatsci.2017.01.017 . Retrieved 13 December 2022.
  5. Hicks, David; Mehl, Michael J.; Gossett, Eric; Toher, Cormac; Levy, Ohad; Hanson, Robert M.; Hart, Gus; Curtarolo, Stefano (2019). "The AFLOW Library of Crystallographic Prototypes: Part 2". Computational Materials Science. 161: S1-S1011. arXiv: 1806.07864 . doi:10.1016/j.commatsci.2018.10.043 . Retrieved 13 December 2022.
  6. Hicks, David; Mehl, Michael J.; Esters, Marco; Oses, Corey; Levy, Ohad; Hart, Gus L. W.; Toher, Cormac; Curtarolo, Stefano (2021). "The AFLOW Library of Crystallographic Prototypes: Part 3". Computational Materials Science. 199: 110450. arXiv: 2012.05961 . doi: 10.1016/j.commatsci.2021.110450 . Retrieved 13 December 2022.

Further reading