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. 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exist for many of the earliest observed and most common crystal structures, the system is not comprehensive, and is no longer being updated.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. 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. These reports were collected into a book published in 1931 by Paul Peter Ewald and C. Hermann which became Volume 1 of Strukturbericht. While the series was continued after the war under the name Structure reports, which was published through 1990, the series stopped generating new symbols. Instead, some new additional designations were given in books by Smithels, and Pearson.
For the first volume, the designation consisted of a capital letter 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, and the categories modified. In the third volume, the class I was renamed J. Later designations began to use a lower case letter in subscripts as well.

A-compounds

The 'A' compounds are reserved for structures made up of atoms of all the same chemical element.
Strukturbericht designationDiagramPrototypeSpace groupDescription
A1CuFmmCubic close-packed structure
A2WImmBody-centered cubic structure
A3MgP63/mmcHexagonal close-packed structure
A3'α-LaP63/mmcα-La structure
A4C FdmDiamond cubic structure
A5β-SnI41/amd
A6IndiumI4/mmmIndium structure
A7α-AsRm
A8γ-SeP3121
A9C P63/mmcHexagonal graphite structure
A10α-HgRm
A11α-GaCmcaα-Gallium structure
A12α-MnI3mα-Manganese structure
A13β-MnP4132β-Manganese structure
A14I2CmcaMolecular iodine structure
A15β-WPmnWeaire–Phelan structure
A16α-SFddd
A17PCmcaBlack phosphorus structure
A18ClP42/ncmIncorrect structure
A19 -> Ai, AhPo C2
A20α-UCmcm
Aaα-PaI4/mmm
Abβ-UP42/mnm
Acα-NpPnma
Adβ-NpP4/nmm
Afγ-HgSn6-10P6/mmm
AgBP42/nnm
Ahα-PoPmmSimple cubic structure
Aiβ-PoRm
AkSeP21/c
Alβ-SeP21/c

B-compounds

'B' designates compounds of two elements with equal numbers of atoms.
Strukturbericht designationDiagramPrototypeSpace groupDescription
B1NaClFmmRock salt structure
B2CsClPmmCesium chloride structure
B3ZnSF3mZincblende structure
B4ZnSP63mcWurtzite crystal structure
B54H SiCP63mcMoissanite structure
B66H SiCP63mcMoissanite structure
B7Si-C 15RR3m15R-SiC structure
B8 -> B81
B81NiAsP63/mmcNickeline structure
B82Ni2InP63/mmc
B9α-HgSP3221Cinnabar structure
B10PbOP4/nmmLead oxide/Litharge structure
B11γ-CuTiP4/nmm
B12 -> BkBN P63mcOriginally reported boron nitride structure
B13β-NiSR3mβ-Nickel sulfide/Millerite structure
B14FeAsPnmaWesterveldite structure
B15 -> B27
B16GeSPnmaGermanium sulfide/Herzenbergite structure
B17PtSP42/mmcPlatinum sulfide/Cooperite structure
B18CuSP63/mmcCopper monosulfide/Covellite structure
B19β′-AuCdPmmaThe martensitic β′-AuCd structure
B20FeSiP213FeSi/Fersilicite structure
B21α-COP213α-Carbon monoxide structure
B24TlF-II FmmmOriginally reported Thallium fluoride structure
B26CuOC2/cCopper oxide/Tenorite structure
B27FeBPnmaIron boride structure
B28 -> B20
B29 -> B16SnS PnmaTin sulfide structure
B30MgZnImm2
B31 -> B14MnPPnma
B32NaTlFdm
B33CrBCmcmChromium boride structure
B34PdSP42/mPalladium sulfide structure
B35CoSnP6/mmm
B37SeTlI5/mcm
BaCoUI213
Bbζ-AgZnP
Bc -> B33CaSi
Bdη-NiSi
BeCdSbPbca
Bf -> B33CrB
BgMoBI41/amdMolybdenum boride structure
BhWCPm2Tungsten carbide structure
BiAsTiP63/mmc
BkBNP63/mmcBoron nitride structure
BlAsS
BmTiB

C-compounds

'C' designates compounds of the stoichiometry AB2.
Strukturbericht designationDiagramPrototypeSpace groupDescription
C1CaF2FmmFluorite structure
C1bAgAsMgF3mHalf Heusler structure
C2FeS2PaPyrite structure
C3Cu2OPnmCuprite structure
C4TiO2P42mnmRutile structure
C5TiO2I41/amdAnatase structure
C6CdI2Pm1Cadmium iodide structure
C7MoS2P63/mmcMolybdenum disulfide structure
C8β-SiO2P6222β-Quartz structure
C9β-CristobaliteFdmIdealized β-Cristobalite structure
C10β-TridymiteP63/mmcβ-Tridymite structure
C11 -> C11a,C11b
C11aCaC2I4/mmm
C11bMoSi2I4/mmmMolybdenum disilicide structure
C12CaSi2
C13HgI2P42/nmcCoccinite structure
C14MgZn2P63/mmcMgZn2 Laves phase
C15MgCu2FdmMgCu2 Laves phase
C15bAuBe5F3m
C16CuAl2I4/mcmKhatyrkite structure
C18FeS2PnnmMarcasite structure
C19α-SmRα-Samarium structure
C21TiO2PbcaBrookite structure
C22Fe2P P321
C23PbCl2PnmaCotunnite structure
C24HgBr2Cmc21Mercury bromide structure
C25 -> C28HgCl2PnmaMercury chloride structure
C27CdI2P63mc
C28HgCl2
C29 -> C23SrH2PnmaStrontium hydride structure
C30SiO2P41212α–Cristobalite structure
C32AlB2P6/mmmAluminium bromide structure
C33Bi2Te3RmBismuth telluride structure
C34AuTe2C2/m
C35CaCl2PnnmCalcium chloride structure
C36MgNi2P63/mmcMgNi2 Laves phase
C37Co2SiPnma
C38Cu2SbP4/nmm
C39 -> C15
C40CrSi2P6222
C41 -> C14
C42SiS2IbamSilicon disulfide structure
C43ZrO2P21/cBaddeleyite structure
C44GeS2Fdd2Germanium disulfide structure
C46AuTe2Pma2Krennerite structure
C47SeO2P42/mbcSelenium dioxide structure
C48 -> C11b
C49ZrSi2Cmcm
C50PdCl2Pnnmα-Palladium chloride structure
C51 -> C16
C53Sr Br2P4/n
C54TiS2FdddTitanium disilicide structure
CaMg2NiP6222
CbCuMg2Fddd
CcThSi2I41/amd
CePdSn2Aba2
CgThC2C2/c
ChCu2TeP6/mmm
CkLiZn2

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 2, and D51 up for the AmBn for arbitrary m and n.
Strukturbericht designationDiagramPrototypeSpace groupDescription
D02CoAs3ImSkutterudite structure
D03BiF3FmmBismuth trifluoride structure
D04CrCl3P3112Chromium chloride structure
D05BiI3RBismuth iodide structure
D06LaF3Pc1Lanthanum trifluoride/Fluocerite structure
D09α-ReO3Pmα-Rhenium trioxide structure
D011Fe3CPnmaCementite structure
D012FeF3Rc
D014 -> D012AlF3R32Aluminium fluoride structure
D015AlCl3C2/mAluminium chloride structure
D017BaS3P21m
D018Na3AsP63/mmcSodium arsenide structure
D019Ni3SnP63/mmc
D020Al3NiPnma
D021Cu3PP63cmCopper phosphide structure
D022Al3TiI4/mmm
D023Al3ZrI4/mmm
D024Ni3TiP63/mmc
D0aβ-TiCu3Pmmn
D0c -> D0'cSiU3I4/mcm
D0'cIr3SiI4/mcm
D0dAsMn3Cmcm
D0eNi3PI
D1NH3P213
D12SiF4I3mSilicon tetrafluoride structure
D13Al4BaI4/mmm
D1aNi4MoI4/m
D1bAl4UImma
D1cPtSn4Aba2
D1dPb4PtP4/nbm
D1eB4ThP4/mbmB4Th structure
D1f -> CbMn4B
D1gB4C
D2 -> D02
D21CaB6PmmCalcium hexaboride structure
D23NaZn13Fmc
D2bMn12ThI4/mmm
D2cMnU6I4/mcm
D2dCaCu5P6/mmm
D2eBaHg11Pm
D2fUB12Fmm
D2gFe8NI4/mmmm
D2hAl6MnCmcm
D31Hg2Cl2I4/mmmCalomel structure
D51Al2O3RcCorrundum structure
D52La2O3Pm1
D53Mn2O3IaManganese oxide/Bixbyite structure
D54Sb2O3Fdm
D55Ag2O3Pnm
D58Sb2S3PnmaAntimony trisulfide/Stibnite structure
D59Zn3Pt2P42/nmc
D510Cr3C2Pnma
D511Sb2O3PccnAntimony trioxide/Valentinite structure
D512β–Bi2O3
D513Al3Ni2Pma
D5aSi2U3P4/mbm
D5bPt2Sn3P63/mmc
D5cPu2C3I3d
D5eNi3S2R32Nickel subsulfide/Heazlewoodite structure
D5fAs2S3P21/nArsenic trisulfide structure
D71Al4C3RmAluminium carbide structure
D72Co3S4Fdm
D73Th3P4I3dTh3P4 structure
D7a?-Ni3Sn4
D7bTa3B4Immm
D81Fe3Zn10I3m
D82Cu5Zn8I3mGamma brass structure
D83Cu9Al4P3m
D84Cr23C6FmmCr23C6 crystal structure/Chromium carbide structure
D85Fe7W6Rm
D86Cu15Si4I3d
D88Mn5Si3P63/mcm
D89Co9S8Fmm
D810Cr5Al8R3m
D811Co2Al5P63/mmc
D8aMn23Th6,Cu16Mg6Si7
Fmm
D8bσ-CrFeP42/mnm
D8cMg2Zn11Pm
D8dCo2Al9P21/c
D8eMg3249Im
D8fGe7Ir3Imm
D8gGa2Mg5Ibam
D8hW2B5P63/mmc
D8iMo2B5Rm
D8kTh7S12P63/m
D8lCr5B4I4/mcm
D8mW5Si3I4/mcm
D101C3Cr7Pnma
D102Fe3Th7P63mc
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.
Strukturbericht designationDiagramPrototypeSpace groupDescription
E01PbFClP4/nmmMatlockite structure
E03CdOHClP63mc
E05FeOClIron oxychloride structure
E07FeAsSP21/c
E11CuFeS2I2dChalcopyrite structure
E1aMgCuAl2Cmcm
E1bAgAuTe4P2/cSylvanite structure
E21CaTiO3PmmPerovskite structure
E22FeTiO3RIlmenite structure
E24NH4CdC13Pnma
E3CdAl2S4I
E33FeSb2S4PnamBerthierite structure
E81Eu2Ir2O7Fdm
E91Ca3Al2O6Pmm
E93Fe3W3CFdm
E94Al5C3NP63mc
E9aAl7Cu2FeP4/mnc
E9bAl8FeMg3Si6P2m
E9cMn3Al9SiP63/mmc
E9dAlLi3N2Ia
E9eCuFe2S3PnmaCubanite structure
F01NiSSbP213Ullmannite structure
F02COSR3mCarbonyl sulfide structure
F51CrNaS2Rm
F52KN3I4/mcm
F54NH4O2ClP21m
F56CuSbS2PnmaChalcostibite structure
F59KCNSPbcm
F510KAg2P1c
F513KBO2Rc
F5aFeKS2C2/c
F51 -> F51
F52 -> F52
F61 -> E11
G01CaCO3RcCalcite structure
G02CaCO3PmcnAragonite structure
G06KClO3P21/m
G3NaClO3P213Sodium chlorate structure
G32Na2SO3PSodium sulfite structure
G4 -> E22
G5 -> E21
G71CeCO3FP2cBastnäsite structure
H01CaSO4CmcmAnhydrite structure
H02BaSO4PnmaBaryte structure
H03 -> S11
H05KClO4PnmaPotassium perchlorate structure
H07BPO4I
H1 -> H01
H11Al2MgO4FdmSpinel structure
H12 -> S12
H13 -> S13
H15K2PtC14P4/mmmm
H16β-K2SO4Pnma
H2 -> H02
H21Ag3PO4P3nSilver phosphate structure
H24Cu3S4VP3m
H25AsCu3S4Pmn21Enargite structure
H26Cu2FeS4SnI2mStannite structure
H3 -> S11
H31 -> S14
H4CaWO4I41/aScheelite structure
H57Ca53F,Cl,OHP63/mApatite structure
H11 -> H11
H12 -> S12
H13 -> S13
H15 -> H15
H31 -> S14
H61 -> J11
I11 -> J11
I113 -> J113
J11K2PtCl6Fmm
J113K2GeF6Pm1
K01K2S2O5P21/m
K11KSO3P321
K12CsSO3P63mc
K31Cs3CoC15I4/mcm
K41NH4SO4P21/c

L-compounds

'L' designates alloys.
Strukturbericht designationDiagramPrototypeSpace groupDescription
L10CuAuP4/mmm
L11CuPtRm
L12Cu3AuPmmCu3Au structure
L13CdPt3Cmmm
L1aCuPt3
L21AlCu2MnFmmHeusler compounds
L22Sb2Tl7Imm
L2a?-CuTiP4/mmm
L60CuTi3P4/mmm
L'1Fe4NPmm
L'12AlF3CPerovskite structure
L'2ThH2I4/mmm
L'2bThH2I4/mmm
L'3 -> B81Fe2N
L'32β-V2NP1m
L60Ti3CuP4/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

Strukturbericht designationDiagramPrototypeSpace groupDescription
S11ZrSiO4I41/amdZircon structure
S12Mg2SiO4PnmaForsterite structure
S13Be2SiO4RPhenakite structure
S14Al2Ca3Si3O12IadGarnet structure
S21Sc2Si2O7C2/mThortveitite structure
S31Be3Al2Si6O18P6/mccBeryl structure
S32BaSi4O9Pc2
S53Ca2MgSi2O7P21mÅkermanite structure
S6NaAlSi2O6H2OI3d
S62Na8Al6Si6O24Cl2P3n