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Pearson symbol

From Wikipedia, the free encyclopedia
Means of describing a crystal structure

ThePearson symbol, orPearson notation, is used incrystallography as a means of describing acrystal structure.[1] It was originated byWilliam Burton Pearson and is used extensively in Pearson's handbook of crystallographic data for intermetallic phases.[2] The symbol is made up of two letters followed by a number. For example:

Construction

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The two letters in the Pearson symbol specify theBravais lattice, and more specifically, the lower-case letter specifies thecrystal family, while the upper-case letter thelattice type.[3] The number at the end of the Pearson symbol gives the number of the atoms in the conventionalunit cell (atoms which satisfy1>x,y,z0{\displaystyle 1>x,y,z\geq 0} for the atom's position(x,y,z){\displaystyle (x,y,z)} in the unit cell).[4] The following two tables give the six letters possible for the crystal family and the five letters possible for the lattice type:

Crystal family
atriclinic = anorthic
mmonoclinic
oorthorhombic
ttetragonal
hhexagonal
ccubic
Lattice type + number of translation equivalent points
PPrimitive1
S, A, B, COne side/face centred2
IBody-centred (fromGerman:innenzentriert)[5]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.[5]

The fourteen possibleBravais lattices are identified by the first two letters:

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

Pearson symbol and space group

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The Pearson symbol does not uniquely identify thespace 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. Due to this constraint, 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.

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.[4] Examples of how to write this would be hP12-MgZn2{\displaystyle _{2}} or cF8-C. Prototypical compounds for particular structures can be found on theInorganic Crystal Structure Database (ICSD) or on the AFLOW Library of Crystallographic Prototypes.[6][7][8]

See also

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References

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  1. ^W. B. Pearson, "A Handbook of Lattice Spacings and Structures of Metals and Alloys", Vol. 2, Pergamon Press, Oxford, 1967.
  2. ^Villars, Pierre (1997).Pearson's handbook: crystallographic data for intermetallic phases (Desk ed.). Materials Park, Ohio: ASM.ISBN 978-0-87170-603-4.
  3. ^"Pearson symbol".Oxford Reference. Retrieved2024-12-19.
  4. ^abNomenclature of Inorganic Chemistry IUPAC Recommendations 2005; IR-3.4.4, pp. 49–51; IR-11.5, pp. 241–242.IUPAC.
  5. ^abPage 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.
  6. ^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.
  7. ^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.
  8. ^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.

External links

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Further reading

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