Strukturbericht designation

In crystallography, a Strukturbericht designation or Strukturbericht type is a system of detailed crystal structure classification by analogy to another known structure. The designations are intended to be a comprehensive designation for crystal structures, but is mainly used as supplement to space group designations, especially historically.[1][2] Each Strukturbericht designation is described by a single space group, but the designation includes additional information about the positions of the individual atoms, rather than just the symmetry of the crystal structure. While Strukturbericht symbols exist for many of the earliest observed and most common crystal structures, the system is not comprehensive, and is no longer being updated. Modern databases such as Inorganic Crystal Structure Database index thousands of structure types directly by the prototype compound (i.e. "the NaCl structure" instead of "the B1 structure").[3] These are essentially equivalent to the old Stukturbericht designations.

The designations were established by the journal Zeitschrift für Kristallographie – Crystalline Materials, which published its first round of supplemental reviews under the name Strukturbericht from 1913-1928.[4] These reports were collected into a book published in 1931 by Paul Peter Ewald and C. Hermann which became Volume 1 of Strukturbericht.[5] While the series was continued after the war under the name Structure reports, which was published through 1990,[6] the series stopped generating new symbols. Instead, some new additional designations were given in books by Smithels,[7] and Pearson.[8]

For the first volume, the designation consisted of a capital letter (A,B,C,D,E,F,G,H,L,M,O) specifying a broad category of compounds, and then a number to specify a particular crystal structure. In the second volume, subscript numbers were added, some early symbols were modified (e.g. what was initially D1 became D01, D2 became D02, etc.), and the categories modified (types I, K,S added). In the third volume, the class I was renamed J. Later designations began to use a lower case letter in subscripts as well.[9]

A-compounds

The 'A' compounds are reserved for structures made up of atoms of all the same chemical element.

A compounds
Strukturbericht designation Diagram Prototype Space group Description
A1 Cu Fm3m Cubic close-packed structure
(also: Face-centered cubic structure)
A2 W Im3m Body-centered cubic structure
A3 Mg P63/mmc Hexagonal close-packed structure
A3' α-La P63/mmc α-La structure

(ABAC Barlow packing)

A4 C (diamond) Fd3m Diamond cubic structure
A5 β-Sn I41/amd
A6 Indium I4/mmm Indium structure
A7 α-As R3m
A8 γ-Se P3121
A9 C (graphite) P63/mmc Hexagonal graphite structure
A10 α-Hg R3m
A11 α-Ga Cmca α-Gallium structure
A12 α-Mn I43m α-Manganese structure
A13 β-Mn P4132 β-Manganese structure
A14 I2 Cmca Molecular iodine structure
A15 β-W Pm3n Weaire–Phelan structure
A16 α-S Fddd
A17 P Cmca Black phosphorus structure
A18 Cl P42/ncm Incorrect structure[10]
A19 -> Ai, Ah Po (incorrectly) C2
A20 α-U Cmcm
Aa α-Pa I4/mmm
Ab β-U P42/mnm σ phase
Ac α-Np Pnma
Ad β-Np P4/nmm
Af γ-HgSn6-10 P6/mmm
Ag B P42/nnm
Ah α-Po Pm3m Simple cubic structure
Ai β-Po R3m
Ak Se P21/c
Al β-Se P21/c

B-compounds

'B' designates compounds of two elements with equal numbers of atoms.

B compounds
Strukturbericht designation Diagram Prototype Space group Description
B1 NaCl Fm3m Rock salt structure
B2 CsCl Pm3m Cesium chloride structure
B3 ZnS F43m Zincblende structure
B4 ZnS P63mc Wurtzite crystal structure
B5 4H SiC P63mc Moissanite (4H polytype) structure
B6 6H SiC P63mc Moissanite(6H polytype) structure
B7 Si-C 15R R3m 15R-SiC structure
B8 -> B81
B81 NiAs P63/mmc Nickeline structure
B82 Ni2In P63/mmc
B9 α-HgS P3221 Cinnabar structure
B10 PbO P4/nmm Lead(II) oxide/Litharge structure
B11 γ-CuTi P4/nmm
B12 -> Bk BN (incorrectly)[11] P63mc Originally reported boron nitride structure
B13 β-NiS R3m β-Nickel sulfide/Millerite structure
B14 FeAs Pnma Westerveldite structure
B15 -> B27
B16 GeS Pnma Germanium(II) sulfide/Herzenbergite structure
B17 PtS P42/mmc Platinum(II) sulfide/Cooperite structure
B18 CuS P63/mmc Copper monosulfide/Covellite structure
B19 β′-AuCd Pmma The martensitic β′-AuCd structure
B20 FeSi P213 FeSi/Fersilicite structure
B21 α-CO P213 α-Carbon monoxide structure
B24 TlF-II (incorrectly)[12] Fmmm Originally reported Thallium(I) fluoride structure
B26 CuO C2/c Copper(II) oxide/Tenorite structure
B27 FeB Pnma Iron boride structure
B28 -> B20
B29 -> B16 SnS (incorrectly) Pnma Tin(II) sulfide structure
B30 MgZn Imm2
B31 -> B14 MnP Pnma
B32 NaTl Fd3m
B33 CrB Cmcm Chromium(III) boride structure
B34 PdS P42/m Palladium(II) sulfide structure
B35 CoSn P6/mmm
B37 SeTl I4/mcm
Ba CoU I213
Bb ζ-AgZn P3
Bc -> B33 CaSi
Bd η-NiSi
Be CdSb Pbca
Bf -> B33 CrB (duplicate of B33)
Bg MoB I41/amd Molybdenum boride structure
Bh WC P6m2 Tungsten carbide structure
Bi AsTi P63/mmc
Bk BN P63/mmc Boron nitride structure
Bl AsS
Bm TiB

C-compounds

'C' designates compounds of the stoichiometry AB2.

C compounds
Strukturbericht designation Diagram Prototype Space group Description
C1 CaF2 Fm3m Fluorite structure
C1b AgAsMg F43m Half Heusler structure
C2 FeS2 Pa3 Pyrite structure
C3 Cu2O Pn3m Cuprite structure
C4 TiO2 P42mnm Rutile structure
C5 TiO2 I41/amd Anatase structure
C6 CdI2 P3m1 Cadmium iodide structure
C7 MoS2 P63/mmc Molybdenum disulfide structure
C8 β-SiO2 P6222 β-Quartz structure
C9 β-Cristobalite Fd3m Idealized β-Cristobalite structure
C10 β-Tridymite P63/mmc β-Tridymite structure
C11 -> C11a,C11b
C11a CaC2 I4/mmm
C11b MoSi2 I4/mmm Molybdenum disilicide structure
C12 CaSi2
C13 HgI2 P42/nmc Coccinite structure
C14 MgZn2 P63/mmc MgZn2 Laves phase
C15 MgCu2 Fd3m MgCu2 Laves phase
C15b AuBe5 F43m
C16 CuAl2 I4/mcm Khatyrkite structure
C18 FeS2 Pnnm Marcasite structure
C19 α-Sm R3 α-Samarium structure

(ABCBCACAB Barlow packing)

C21 TiO2 Pbca Brookite structure
C22 Fe2P (incorrectly) P321
C23 PbCl2 Pnma Cotunnite structure
C24 HgBr2 Cmc21 Mercury(II) bromide structure
C25 -> C28 HgCl2 Pnma Mercury(II) chloride structure
C27 CdI2 P63mc
C28 HgCl2
C29 -> C23 SrH2 Pnma Strontium hydride structure
C30 SiO2 P41212 α–Cristobalite structure
C32 AlB2 P6/mmm Aluminium bromide structure
C33 Bi2Te3 R3m Bismuth telluride structure
C34 AuTe2 C2/m
C35 CaCl2 Pnnm Calcium chloride structure
C36 MgNi2 P63/mmc MgNi2 Laves phase
C37 Co2Si Pnma
C38 Cu2Sb P4/nmm
C39 -> C15
C40 CrSi2 P6222
C41 -> C14
C42 SiS2 Ibam Silicon disulfide structure
C43 ZrO2 P21/c Baddeleyite structure
C44 GeS2 Fdd2 Germanium disulfide structure
C46 AuTe2 Pma2 Krennerite structure
C47 SeO2 P42/mbc Selenium dioxide structure
C48 -> C11b
C49 ZrSi2 Cmcm
C50 PdCl2 Pnnm α-Palladium(II) chloride structure
C51 -> C16
C53 Sr Br2 P4/n
C54 TiS2 Fddd Titanium disilicide structure
Ca Mg2Ni P6222
Cb CuMg2 Fddd
Cc ThSi2 I41/amd
Ce PdSn2 Aba2
Cg ThC2 C2/c
Ch Cu2Te P6/mmm
Ck LiZn2

D-compounds

'D' designates compounds of arbitrary stoichiometry. Originally, D1-D10 were set aside for stoichiometry AB3, D11-D20 for stoichiometry ABn for n > 3, D31-D50 for (ABn)2, and D51 up for the AmBn for arbitrary m and n.[9]

D compounds
Strukturbericht designation Diagram Prototype Space group Description
D02 CoAs3 Im3 Skutterudite structure
D03 BiF3 Fm3m Bismuth trifluoride structure
D04 CrCl3 P3112 Chromium(III) chloride structure
D05 BiI3 R3 Bismuth(III) iodide structure
D06 LaF3 P3c1 Lanthanum trifluoride/Fluocerite structure
D09 α-ReO3 Pm3 α-Rhenium trioxide structure
D011 Fe3C Pnma Cementite structure
D012 FeF3 R3c
D014 -> D012 AlF3 R32 Aluminium fluoride structure
D015 AlCl3 C2/m Aluminium chloride structure
D017 BaS3 P421m
D018 Na3As P63/mmc Sodium arsenide structure
D019 Ni3Sn P63/mmc
D020 Al3Ni Pnma
D021 Cu3P P63cm Copper(I) phosphide structure
D022 Al3Ti I4/mmm
D023 Al3Zr I4/mmm
D024 Ni3Ti P63/mmc
D0a β-TiCu3 Pmmn
D0c -> D0'c SiU3 I4/mcm
D0'c Ir3Si I4/mcm
D0d AsMn3 Cmcm
D0e Ni3P I4
D1 NH3 P213
D12 SiF4 I43m Silicon tetrafluoride structure
D13 Al4Ba I4/mmm
D1a Ni4Mo I4/m
D1b Al4U Imma
D1c PtSn4 Aba2
D1d Pb4Pt P4/nbm
D1e B4Th P4/mbm B4Th structure
D1f -> Cb Mn4B
D1g B4C
D2 -> D02
D21 CaB6 Pm3m Calcium hexaboride structure
D23 NaZn13 Fm3c
D2b Mn12Th I4/mmm
D2c MnU6 I4/mcm
D2d CaCu5 P6/mmm
D2e BaHg11 Pm3
D2f UB12 Fm3m
D2g Fe8N I4/mmmm
D2h Al6Mn Cmcm
D31 Hg2Cl2 I4/mmm Calomel structure
D51 Al2O3 R3c Corrundum structure
D52 La2O3 P3m1
D53 Mn2O3 Ia3 Manganese(III) oxide/Bixbyite structure
D54 Sb2O3 Fd3m
D55 Ag2O3 Pn3m
D58 Sb2S3 Pnma Antimony trisulfide/Stibnite structure
D59 Zn3Pt2 P42/nmc
D510 Cr3C2 Pnma
D511 Sb2O3 Pccn Antimony trioxide/Valentinite structure
D512 β–Bi2O3
D513 Al3Ni2 P3ma
D5a Si2U3 P4/mbm
D5b Pt2Sn3 P63/mmc
D5c Pu2C3 I43d
D5e Ni3S2 R32 Nickel subsulfide/Heazlewoodite structure
D5f As2S3 P21/n Arsenic trisulfide structure
D71 Al4C3 R3m Aluminium carbide structure
D72 Co3S4 Fd3m
D73 Th3P4 I43d Th3P4 structure
D7a 𝛿-Ni3Sn4
D7b Ta3B4 Immm
D81 Fe3Zn10 I43m
D82 Cu5Zn8 I43m Gamma brass structure
D83 Cu9Al4 P43m
D84 Cr23C6 Fm3m Cr23C6 crystal structure/Chromium(II) carbide structure
D85 Fe7W6 R3m
D86 Cu15Si4 I43d
D88 Mn5Si3 P63/mcm
D89 Co9S8 Fm3m
D810 Cr5Al8 R3m
D811 Co2Al5 P63/mmc
D8a Mn23Th6,Cu16Mg6Si7

(G-phase)

 Fm3m
D8b σ-CrFe P42/mnm
D8c Mg2Zn11 Pm3
D8d Co2Al9 P21/c
D8e Mg32(Al,Zn)49 Im3
D8f Ge7Ir3 Im3m
D8g Ga2Mg5 Ibam
D8h W2B5 P63/mmc
D8i Mo2B5 R3m
D8k Th7S12 P63/m
D8l Cr5B4 I4/mcm
D8m W5Si3 I4/mcm
D101 C3Cr7 Pnma
D102 Fe3Th7 P63mc
D31 -> D31
D51 -> D51
D52 -> D52
D61 -> D61
D81 -> D81
D82 -> D82
D83 -> D83

E to K compounds

Letters between 'E' and 'K' designate more complex compounds.

E through K compounds
Strukturbericht designation Diagram Prototype Space group Description
E01 PbFCl P4/nmm Matlockite structure
E03 CdOHCl P63mc
E05 FeOCl Iron oxychloride structure
E07 FeAsS P21/c
E11 CuFeS2 I42d Chalcopyrite structure
E1a MgCuAl2 Cmcm
E1b AgAuTe4 P2/c Sylvanite structure
E21 CaTiO3 Pm3m Perovskite structure
E22 FeTiO3 R3 Ilmenite structure
E24 NH4CdC13 Pnma
E3 CdAl2S4 I4
E33 FeSb2S4 Pnam Berthierite structure
E81 Eu2Ir2O7 Fd3m
E91 Ca3Al2O6 Pm3m
E93 Fe3W3C Fd3m
E94 Al5C3N P63mc
E9a Al7Cu2Fe P4/mnc
E9b Al8FeMg3Si6 P62m
E9c Mn3Al9Si P63/mmc
E9d AlLi3N2 Ia3
E9e CuFe2S3 Pnma Cubanite structure
F01 NiSSb P213 Ullmannite structure
F02 COS R3m Carbonyl sulfide structure
F51 CrNaS2 R3m
F52 KN3 I4/mcm
F54 NH4O2Cl P421m
F56 CuSbS2 Pnma Chalcostibite structure
F59 KCNS Pbcm
F510 KAg(CN)2 P31c
F513 KBO2 R3c
F5a FeKS2 C2/c
F51 -> F51
F52 -> F52
F61 -> E11
G01 CaCO3 R3c Calcite structure
G02 CaCO3 Pmcn Aragonite structure
G06 KClO3 P21/m
G3 NaClO3 P213 Sodium chlorate structure
G32 Na2SO3 P3 Sodium sulfite structure
G4 -> E22
G5 -> E21
G71 CeCO3F P62c Bastnäsite structure
H01 CaSO4 Cmcm Anhydrite structure
H02 BaSO4 Pnma Baryte structure
H03 -> S11
H05 KClO4 Pnma Potassium perchlorate structure
H07 BPO4 I4
H1 -> H01
H11 Al2MgO4 Fd3m Spinel structure
H12 -> S12
H13 -> S13
H15 K2PtC14 P4/mmmm
H16 β-K2SO4 Pnma
H2 -> H02
H21 Ag3PO4 P43n Silver phosphate structure
H24 Cu3S4V P43m
H25 AsCu3S4 Pmn21 Enargite structure
H26 Cu2FeS4Sn I42m Stannite structure
H3 -> S11
H31 -> S14
H4 CaWO4 I41/a Scheelite structure
H57 Ca5(PO4)3F,Cl,OH P63/m Apatite structure
H11 -> H11
H12 -> S12
H13 -> S13
H15 -> H15
H31 -> S14
H61 -> J11
I11 -> J11
I113 -> J113
J11 K2PtCl6 Fm3m
J113 K2GeF6 P3m1
K01 K2S2O5 P21/m
K11 KSO3 P321
K12 CsSO3 P63mc
K31 Cs3CoC15 I4/mcm
K41 NH4SO4 P21/c

L-compounds

'L' designates alloys.

L compounds
Strukturbericht designation Diagram Prototype Space group Description
L10 CuAu P4/mmm
L11 CuPt R3m
L12 Cu3Au Pm3m Cu3Au structure
L13 CdPt3 Cmmm
L1a CuPt3
L21 AlCu2Mn Fm3m Heusler compounds
L22 Sb2Tl7 Im3m
L2a 𝛿-CuTi P4/mmm
L60 CuTi3 P4/mmm
L'1 Fe4N Pm3m
L'12 AlF3C Perovskite structure
L'2 ThH2 I4/mmm
L'2b ThH2 I4/mmm
L'3 -> B81 Fe2N
L'32 β-V2N P31m
L60 Ti3Cu P4/mmm
L10 -> L10
L'10 -> L'1
L11 -> L11
L12 -> L12
L13 -> L13
L20 -> B2
L'20 -> L'2
L21 -> L21
L22 -> L22

S-compounds
S compounds
Strukturbericht designation Diagram Prototype Space group Description
S11 ZrSiO4 I41/amd Zircon structure
S12 Mg2SiO4 Pnma Forsterite structure
S13 Be2SiO4 R3 Phenakite structure
S14 Al2Ca3Si3O12 Ia3d Garnet structure
S21 Sc2Si2O7 C2/m Thortveitite structure
S31 Be3Al2Si6O18 P6/mcc Beryl structure
S32 BaSi4O9 P6c2
S53 Ca2MgSi2O7 P421m Åkermanite structure
S6 NaAlSi2O6H2O I43d
S62 Na8Al6Si6O24Cl2 P43n

See also

References
  1. "Index by Strukturbericht Designation". US Naval Laboratory Center for Materials Physics and Technology. 1 Sep 1995. Retrieved 6 Apr 2019.
  2. 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. ISSN 0927-0256.
  3. Allmann, Rudolf; Hinek, Roland (2007-08-17). "The introduction of structure types into the Inorganic Crystal Structure Database ICSD". Acta Crystallographica Section A. International Union of Crystallography (IUCr). 63 (5): 412–417. Bibcode:2007AcCrA..63..412A. doi:10.1107/s0108767307038081. ISSN 0108-7673. PMID 17703075.
  4. Bragg, W. L. (1931). "Strukturbericht, 1913–1928". Nature. 128 (3230): 511–512. Bibcode:1931Natur.128..511B. doi:10.1038/128511a0. ISSN 0028-0836. S2CID 4079798.
  5. Ewald, Paul Peter; Hermann, C. (1931). Zeitschrift für Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie. Leipzig: Akademische Verlagsgesellschaft m.b.H.
  6. "International Union of Crystallography: Structure reports". Retrieved 6 Apr 2019.
  7. Smithells, Colin J (1949). Metals reference book (2nd ed.). New York: Interscience Publishers. OCLC 568858.
  8. Pearson, W. B. (1964). A handbook of lattice spacings and structures of metals and alloys. Oxford: Pergamon Press. doi:10.1016/C2013-0-08243-6. ISBN 978-1-4832-1318-7. OCLC 883896503.
  9. Mehl, Michael J. (2019). "A Brief History of Strukturbericht Symbols and Other Crystallographic Classification Schemes". Journal of Physics: Conference Series. IOP Publishing. 1290 (1): 012016. Bibcode:2019JPhCS1290a2016M. doi:10.1088/1742-6596/1290/1/012016. ISSN 1742-6588.
  10. Keesom, W.H.; Taconis, K.W. (1936). "On the crystal structure of chlorine". Physica. Elsevier BV. 3 (1–4): 237–242. Bibcode:1936Phy.....3..237K. doi:10.1016/s0031-8914(36)80226-2. ISSN 0031-8914.
  11. PEASE, R. S. (1950). "Crystal Structure of Boron Nitride". Nature. Springer Science and Business Media LLC. 165 (4201): 722–723. Bibcode:1950Natur.165..722P. doi:10.1038/165722b0. ISSN 0028-0836. PMID 15416803. S2CID 2503156.
  12. Berastegui, P.; Hull, S. (2000). "The Crystal Structures of Thallium(I) Fluoride". Journal of Solid State Chemistry. Elsevier BV. 150 (2): 266–275. Bibcode:2000JSSCh.150..266B. doi:10.1006/jssc.1999.8587. ISSN 0022-4596.
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