Strukturbericht and Pearson symbols

• Strukturbericht symbols are used for specifying the structure of a crystal.

• Thus the A structures are supposed to be monatomic, B's are diatomic with equal numbers of atoms of
each type, C's have a 2-1 abundance ratio, D0's are 3-1, etc.

https://homepage.univie.ac.at/michael.leitner/lattice/struk/index.html
 Pearson Symbol
• The Pearson symbol indicates the crystal symmetry and the number of atoms in the unit cell.

• For example, NaCl has a face-centered (F) cubic (c) structure with 8 atoms in the cube, so it is designated cF8.

• Cinnabar(HgS) has 6 atoms in a hexagonal (h) primitive (P) cell, so it is designated hP6.

• Note that the Pearson symbol does not necessarily specify a unique structure (e.g., cF8)

• Diamond (cF8) and NaCl (cF8)

 Face-Centered Cubic (A1) Lattice

•Prototype: Cu
•Pearson Symbol: cF4
•Strukturbericht Designation: A1
•Space Group: Fm3m
•Number: 225
Other Elements with this Structure: Al, Cu, Ni, Sr, Rh, Pd, Ag, Ce, Tb, Ir, Pt, Au, Pb, Th

Primitive Vectors:
A1 = ½aY+½aZ
A2 = ½aX+½aZ
A3 = ½aX+½aY
Basis Vector:
B1 = 0 (Cu) (4a)
 Body Centered Cubic (A2) Lattice

Prototype: W
Pearson Symbol: cI2
Strukturbericht Designation: A2
Space Group: Im3m
Number: 229
Other Elements with this Structure: Li (at room temp.), Na, K, V, Cr, Fe, Rb, Nb, Mo, Cs, Ba, Eu, Ta

A1 = -½aX+½aY+½aZ
A2 = +½aX-½aY+½aZ
A3 = +½aX+½aY-½aZ
Basis Vector: B1 = 0 (W) (2a)
 HCP (A3) Crystal Structure

Prototype: Mg
Pearson Symbol: hP2
Strukturbericht Designation: A3
Space Group: P63/mmc (Number: 194)
Other Elements with this Structure: Be, Sc, Ti, Co, Zn, Y, Zr, Tc, Ru, Cd, Gd, Tb, Dy, Ho, Er,
Tm, Lu, Hf, Re, Os, Tl

Primitive Vectors:
A1 = ½ a X - ½ 31/2 a Y
A2 = ½ a X + ½ 31/2 a Y
A3 = cZ
Basis Vectors:
B1 = 1/3 A1 + 2/3 A2 + ¼ A3 = ½ a X + ½ 3-1/2 a Y + ¼ c Z (Mg) (2c)
B2 = 2/3 A1 + 1/3 A2 + ¾ A3 = ½ a X - ½ 3-1/2 a Y + ¾ c Z (Mg) (2c)
 Diamond (A4) Crystal Structure

Prototype: C (diamond)
Pearson Symbol: cF8
Strukturbericht Designation: A4
Space Group: Fd3m
Number: 227
Other Elements with this Structure: Si, Ge, Sn

Primitive Vectors:
A1 = ½aY+½aZ
A2 = ½aX+½aZ
A3 = ½aX+½aY
Basis Vectors:
B1 = - 1/8 A1 - 1/8 A2 - 1/8 A3 = - 1/8 a X - 1/8 a Y - 1/8 aZ (C) (8a)
B2 = + 1/8 A1 + 1/8 A2 + 1/8 A3 = + 1/8 a X + 1/8 a Y + 1/8 aZ (C) (8a)
 NaCl (B1) Structure

Prototype: NaCl
Pearson Symbol: cF8
Strukturbericht Designation: B1
Space Group: Fm3m Number: 225
Other Compounds with this Structure: AgCl, BaS, CaO, CeSe, DyAs, GdN, KBr, Lap, LiCl, LiF, MgO, NaBr, NaF, NiO,
PrBi, PuC, RbF, ScN, SrO, TbTe, UC, YN, YbO, ZrO

A1 = ½aY+½aZ
A2 = ½aX+½aZ
A3 = ½aX+½aY
Basis Vectors:
B1 = 0 (Na) (4a)
B2 = ½ A1 + ½ A2 + ½ A3 = ½ aX + ½ aY + ½ aZ (Cl) (4b)
 CsCl (B2) Structure

Prototype: CsCl
Pearson Symbol: cP2
Strukturbericht Designation: B2
Space Group: Pm3m Number: 221
Other Compounds with this Structure: CsBr, CsI, RbCl, AlCo, AgZn, BeCu, MgCe, RuAl, SrTl

Primitive Vectors:
A1 = aX
A2 = aY
A3 = aZ
Basis Vectors:
B1 = 0 (Cs) (1a)
B2 = ½ A1 + ½ A2 + ½ A3 = ½ aX + ½ aY + ½ aZ (Cl) (1b)
 Zincblende (B3) Structure

Prototype: ZnS
Pearson Symbol: cF8
Strukturbericht Designation: B3
Space Group: F43m
Number: 216
Other compounds with this Structure: AgI, AlAs, AlP, AlSb, BAs,
BN, BP, BeS, BeSe, BeTe, CdS, CuBr, CuCl, CuF, CuI, GaAs, GaP,
GaSb, HgS, HgSe, HgTe, INAs, InP, MnS, MnSe, SiC, ZnSe, ZnTe

Primitive Vectors:
A1 = ½aY+½aZ
A2 = ½aX+½aZ
A3 = ½aX+½aY
Basis Vectors:
B1 = 0 (Zn) (4a)
B2 = ¼ A1 + ¼ A2 + ¼ A3 = ¼ a X + ¼ a Y + ¼ aZ (S)
(4c)
 Wurtzite (B4) Structure

Prototype: ZnS (Wurtzite)

Pearson Symbol: hP4
Strukturbericht Designation: B4
Space Group: P63mc (Cartesian and lattice coordinate listings
available)
Number: 186
Other Compounds with this Structure: ZnO, SiC, AlN, CdSe, BN,
C(Hexagonal Diamond)
Primitive Vectors:
A1 = ½ a X - ½ 31/2 a Y
A2 = ½ a X + ½ 31/2 a Y
A3 = cZ
Basis Vectors:
B1 = 1/3 A1 + 2/3 A2 = ½ a X + ½ 3-1/2 a Y (Zn) (2b)
B2 = 2/3 A1 + 1/3 A2 + ½ A3 = ½ a X - ½ 3-1/2 a Y + ½ c Z (Zn) (2b)
B3 = 1/3 A1 + 2/3 A2 + u A3 = ½ a X + ½ 3-1/2 a Y + u c Z (S) (2b)
B4 = 2/3 A1 + 1/3 A2 + (½ + u) A3 = ½ a X - ½ 3-1/2 a Y + (½ + u) c Z (S) (2b)
 Fluorite (C1) Structure

Prototype: CaF2
Pearson Symbol: cF12
Strukturbericht Designation: C1
Space Group: Fm3m Number: 225
Other compounds with this structure: AmO2, AuAl2, AuIn2, BaF2,ThO2, ZrO2

Primitive Vectors:
A1 = ½aY+½aZ
A2 = ½aX+½aZ
A3 = ½aX+½aY
Basis Vectors:
B1 = 0 (4a) (Ca)
B2 = + ¼ A1 + ¼ A2 + ¼ A3 = + ¼ a X + ¼ a Y + ¼ a Z (8c) (F)
B3 = - ¼ A1 - ¼ A2 - ¼ A3 = - ¼ a X - ¼ a Y - ¼ a Z (8c) (F)
 CuAu (L10) Structure

Prototype: AuCu
Pearson Symbol: tP2
Strukturbericht Designation: L10
Space Group: P4/mmm
Number: 123
Other Compounds with this Structure: TiAl

Primitive Vectors:
A1 = ½ a X - ½ a Y
A2 = ½ a X + ½ a Y
A3 = c Z
Basis Vectors:
B1 = 0 (Au) (1a)
B2 = ½ A1 + ½ A2 + ½ A3 = ½ a X + ½ c Z (Cu) (1d)
 Cu3Au (L12) Structure

Prototype: AuCu3
Pearson Symbol: cP4
Strukturbericht Designation: L12
Space Group: Pm3m
Number: 221
Other Compounds with this Structure: Ni3Al, Al3Li (metastable),
TiPt3

Primitive Vectors:
A1 = a X
A2 = a Y
A3 = a Z
Basis Vectors:
B1 = 0 (Au) (1a)
B2 = ½ A2 + ½ A3 = ½ a Y + ½ a Z (Cu) (3c)
B3 = ½ A1 + ½ A3 = ½ a X + ½ a Z (Cu) (3c)
B4 = ½ A1 + ½ A2 = ½ a X + ½ a Y (Cu) (3c)
 Heusler* (L21) Structure

Prototype: AlCu2Mn
Pearson Symbol: cF16
Strukturbericht Designation: L21
Space Group: Fm3m
Number: 225
Other Compounds with this Structure: AlNi2Ti, AlNi2Hf

Primitive Vectors:
A1 = ½ a Y + ½ a Z
A2 = ½ a X + ½ a Z
A3 = ½ a X + ½ a Y
Basis Vectors:
B1 = 0 (Al) (4a)
B2 = -½ A1 + ½ A2 + ½ A3 = ½ a X (Mn) (4b)
B3 = - ¼ A1 - ¼ A2 - ¼ A3 = - ¼ a X - ¼ a Y - ¼ a Z (Cu) (8c)
B4 = + ¼ A1 + ¼ A2 + ¼ A3 = + ¼ a X + ¼ a Y + ¼ a Z (Cu) (8c)

* Heusler alloy, any of the first magnetic alloys composed of metals that, in their pure state, are not magnetic. The alloys are named after
Fritz Heusler, 19th-century German mining engineer and chemist