Strukturbericht designation

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In crystallography, a Strukturbericht designation or Strukturbericht type is a system of detailed crystal structure classification by analogy to another known structure. The designations were intended to be comprehensive but are mainly used as supplement to space group crystal structures 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exist for many of the earliest observed and most common crystal structures, the system is not comprehensive, and is no longer being updated.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.

Contents

History

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 Carl 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, noted in the tables below as "D1 → D01"), and the categories were modified (types I,K,S were 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 designationDiagramPrototypeSpace groupDescription
A1 FCC crystal structure.svg CuFm3m Cubic close-packed structure
(also: Face-centered cubic structure)
A2 BCC crystal structure.svg WIm3m Body-centered cubic structure
A3 HCP crystal structure.svg MgP63/mmc Hexagonal close-packed structure
A3' Closest packing ABAC.png α-LaP63/mmcα-La structure

(ABAC Barlow packing)

A4 Silicon-unit-cell-labelled-3D-balls.png C (diamond)Fd3m Diamond cubic structure
A5β-SnI41/amd
A6 Indium uc.png IndiumI4/mmm Indium structure
A7 SbAs lattice.png α-AsR3m
A8 Selenium trigonal.jpg gray SeP3121Also called γ-Se,
but that term is also used
for a monoclinic form.
A9 Graphite-unit-cell-3D-balls.png C (graphite)P63/mmc Hexagonal graphite structure
A10α-HgR3m
A11 Kristallstruktur Gallium.png α-GaCmcaα-Gallium structure
A12 Alpha-Mn.png α-MnI43mα-Manganese structure
A13 Beta-Mn.png β-MnP4132β-Manganese structure
A14 Chlorine-unit-cell-3D-balls.png I2CmcaMolecular iodine structure
A15 Nb3Sn-unit-cell-from-xtal-1991-3D-SF-B.png β-W Pm3n Weaire–Phelan structure
A16α-SFddd
A17 Black-phosphorus-sheet-A-3D-balls.png PCmca Black phosphorus structure
A18ClP42/ncmIncorrect structure [10]
A19 → Ai, AhPo (incorrectly)C2
A20 Alpha-Uranium crystal structure.png α-UCmcm
Aaα-PaI4/mmm
Abβ-UP42/mnm σ phase
Acα-NpPnma
Adβ-NpP4/nmm
Afγ-HgSn6-10P6/mmm
AgBP42/nnm
Ah Cubique simple Ah.svg α-PoPm3m Simple cubic structure
Aiβ-PoR3m
Akγ-monoclinic SeP21/c
Alβ-monoclinic SeP21/c

B-compounds

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

B compounds
Strukturbericht designationDiagramPrototypeSpace groupDescription
B1 Caesium-fluoride-unit-cell-3D-ionic.png NaClFm3mRock salt structure
B2 Caesium-chloride-unit-cell-3D-ionic.png CsClPm3mcaesium chloride structure
B3 Copper(I)-fluoride-unit-cell-3D-balls.png ZnSF43mZincblende structure
B4 Wurtzite-unit-cell-3D-balls.png ZnSP63mc Wurtzite crystal structure
B54H SiCP63mc Moissanite (4H polytype) structure
B66H SiCP63mc Moissanite(6H polytype) structure
B7Si-C 15RR3m15R-SiC structure
B8 → B81
B81 Nickel-arsenide-3D-unit-cell.png NiAsP63/mmc Nickeline structure
B82Ni2InP63/mmc
B9 Cinnabarite crystal structure (Auvray-Genet 1973) crystallographic standard alignment.png α-HgSP3221 Cinnabar structure
B10 PbO structure.png PbOP4/nmm Lead(II) oxide/Litharge structure
B11γ-CuTiP4/nmm
B12 → BkBN (incorrectly) [11] P63mcOriginally reported boron nitride structure
B13 Millerite structure.jpg β-NiSR3mβ-Nickel sulfide/Millerite structure
B14FeAsPnma Westerveldite structure
B15 → B27
B16 GeS.png GeSPnma Germanium(II) sulfide/Herzenbergite structure
B17 Kristallstruktur Platinsulfid.png PtSP42/mmc Platinum(II) sulfide/Cooperite structure
B18CuSP63/mmc Copper monosulfide/Covellite structure
B19β′-AuCdPmmaThe martensitic β′-AuCd structure
B20FeSiP213FeSi/Fersilicite structure
B21α-COP213α-Carbon monoxide structure
B24TlF-II (incorrectly) [12] FmmmOriginally reported Thallium(I) fluoride structure
B26 Copper(II)-oxide-unit-cell-3D-balls.png CuOC2/c Copper(II) oxide/Tenorite structure
B27 FeB structure 2.png FeBPnma Iron boride structure
B28 → B20
B29 → B16SnS (incorrectly)Pnma Tin(II) sulfide structure
B30MgZnImm2
B31 → B14MnPPnma
B32NaTlFd3m
B33 CrB with bonds cropped.jpg CrBCmcm Chromium(III) boride structure
B34 Palladium(II)-sulfide-unit-cell-3D-bs-17.png PdSP42/mPalladium(II) sulfide structure
B35CoSnP6/mmm
B37SeTlI4/mcm
BaCoUI213
Bbζ-AgZnP3
Bc → B33CaSiCmcm
Bdη-NiSi
BeCdSbPbca
Bf → B33CrB(duplicate of B33)
BgMoBI41/amdMolybdenum boride structure
Bh A-WC-polyhedral.png WCP6m2 Tungsten carbide structure
BiAsTiP63/mmc
Bk Boron-nitride-(hexagonal)-top-3D-balls.png BNP63/mmc Boron nitride structure
BlAsS
BmTiB

C-compounds

'C' designates compounds of the stoichiometry AB2.

C compounds
Strukturbericht designationDiagramPrototypeSpace groupDescription
C1 Ceria-unit-cell-3D-balls.png CaF2 Fm3m Fluorite structure
C1bAgAsMgF43m Half Heusler structure
C2 Pyrite-unit-cell-3D-balls.png FeS2Pa3 Pyrite structure
C3 Copper(I)-oxide-unit-cell-B-3D-balls.png Cu2OPn3m Cuprite structure
C4 Rutile-unit-cell-3D-balls.png TiO2P42/mnm Rutile structure
C5 Anatase-unit-cell-3D-balls.png TiO2I41/amd Anatase structure
C6 Cadmium-iodide-3D-layers.png CdI2P3m1 Cadmium iodide structure
C7 Molybdenite-3D-balls.png MoS2P63/mmc Molybdenum disulfide structure
C8 B-Quartz.svg β-SiO2P6222β-Quartz structure
C9 B-Cristobalite.svg β-CristobaliteFd3mIdealized β-Cristobalite structure
C10 HP-Tridymite.svg β-TridymiteP63/mmcβ-Tridymite structure
C11 → C11a,C11b
C11aCaC2I4/mmm
C11b MoSi2structure.png MoSi2I4/mmm Molybdenum disilicide structure
C12CaSi2R3m
C13HgI2P42/nmc Coccinite structure
C14 C14-MgZn2.jpg MgZn2P63/mmcMgZn2 Laves phase
C15 C15-MgCu2(1).jpg MgCu2 Fd3mMgCu2 Laves phase
C15bAuBe5F43m
C16 KhatyrkiteStructure.png CuAl2I4/mcm Khatyrkite structure
C18FeS2Pnnm Marcasite structure
C19 Kristallstruktur Cadmiumchlorid.png α-SmR3mα-Samarium structure

(ABCBCACAB Barlow packing)

C21 Brookite axis.png TiO2Pbca Brookite structure
C22Fe2PP321 (original, incorrect structure)
P62m (revised)
C23 Cotunnite-unit-cell-3D-balls.png PbCl2Pnma Cotunnite structure
C24 HgBr2-xtal-1990-CM-3D-balls.png HgBr2Cmc21 Mercury(II) bromide structure
C25 → C28 Mercury(II)-chloride-xtal-1980-3D-balls.png HgCl2Pnma Mercury(II) chloride structure
C27CdI2P63mc
C28HgCl2
C29 → C23SrH2Pnma Strontium hydride structure
C30 A-Cristobalite.svg SiO2P41212α–Cristobalite structure
C32AlB2P6/mmm Aluminium diboride structure
C33 Bi2Te3 structure 2.png Bi2Te3R3m Bismuth telluride structure
C34AuTe2C2/m
C35 Kristallstruktur Calciumchlorid.png CaCl2Pnnm Calcium chloride structure
C36 C36-MgNi2.jpg MgNi2P63/mmcMgNi2 Laves phase
C37Co2SiPnma
C38Cu2SbP4/nmm
C39 → C15
C40CrSi2P6222
C41 → C14
C42 SiS2typeSilica.png SiS2Ibam Silicon disulfide structure
C43 BaddeleyiteStructure.png ZrO2P21/c Baddeleyite structure
C44 GeS2structure.jpg GeS2Fdd2 Germanium disulfide structure
C46 Krennerite.svg AuTe2Pma2 Krennerite structure
C47 Selenium-dioxide-tower-3D-balls.png SeO2P42/mbc Selenium dioxide structure
C48 → C11b
C49ZrSi2Cmcm
C50 Alpha-palladium(II)-chloride-xtal-3D-SF.png PdCl2Pnnmα-Palladium(II) chloride structure
C51 → C16
C53Sr Br2P4/n
C54 TiSi2.png TiSi2Fddd Titanium 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 (ABn)2, and D51 up for the AmBn for arbitrary m and n. [9]

D compounds
Strukturbericht designationDiagramPrototypeSpace groupDescription
D02 Skutterudite-structure-large.jpg CoAs3Im3 Skutterudite structure
D03BiF3Fm3m Bismuth trifluoride structure
D04CrCl3P3112 Chromium(III) chloride structure
D05 Bismuth-triiodide-layer-3D-balls.png BiI3R3 Bismuth(III) iodide structure
D06 Kristallstruktur Lanthanfluorid.png LaF3P3c1 Lanthanum trifluoride/Fluocerite structure
D09 Rhenium-trioxide-unit-cell-3D-balls-B.png α-ReO3Pm3mα-Rhenium trioxide structure
D011 Kristallstruktur Zementit.png Fe3CPnma Cementite structure
D012FeF3R3c
D014 → D012 Aluminium-trifluoride-3D-polyhedra.png AlF3R32 Aluminium fluoride structure
D015 AlCl3new.png AlCl3C2/m Aluminium chloride structure
D017BaS3P421m
D018 Na3AsOffsetLayer.tif Na3AsP63/mmc Sodium arsenide structure
D019Ni3SnP63/mmc
D020Al3NiPnma
D021 Cu3Pstructure.jpg Cu3PP3c1 (original structure)
P63cm (revised)
Copper(I) phosphide structure
D022Al3TiI4/mmm
D023Al3ZrI4/mmm
D024Ni3TiP63/mmc
D0aβ-TiCu3Pmmn
D0c → D0'cSiU3I4/mcm
D0'cIr3SiI4/mcm
D0dAsMn3Cmcm
D0eNi3PI4
D1NH3P213
D12SiF4I43m Silicon tetrafluoride structure
D13Al4BaI4/mmm
D1aNi4MoI4/m
D1bAl4UImma
D1cPtSn4Aba2
D1dPb4PtP4/nbm
D1eB4ThP4/mbm B4Th structure
D1f → CbMn4B
D1gB4C
D2 → D02
D21 CaHexaboride.jpg CaB6Pm3m Calcium hexaboride structure
D23NaZn13Fm3c
D2bMn12ThI4/mmm
D2cMnU6I4/mcm
D2dCaCu5P6/mmm
D2eBaHg11Pm3
D2fUB12Fm3m
D2gFe8NI4/mmmm
D2hAl6MnCmcm
D31Hg2Cl2I4/mmm Calomel structure
D51 Corindon structure cristalline.svg Al2O3R3cCorrundum structure
D52La2O3P3m1
D53 Tl2O3structure.jpg Mn2O3Ia3 Manganese(III) oxide/Bixbyite structure
D54Sb2O3Fd3m
D55Ag2O3Pn3m
D58 Kristallstruktur Stibnit.png Sb2S3Pnma Antimony trisulfide/Stibnite structure
D59Zn3Pt2P42/nmc
D510Cr3C2Pnma
D511Sb2O3Pccn Antimony trioxide/Valentinite structure
D512β–Bi2O3
D513Al3Ni2P3m1
D5aSi2U3P4/mbm
D5bPt2Sn3P63/mmc
D5cPu2C3I43d
D5eNi3S2R32Nickel subsulfide/Heazlewoodite structure
D5f Orpiment-unit-cell-3D.png As2S3P21/n Arsenic trisulfide structure
D71 Al4C3structure.png Al4C3R3m Aluminium carbide structure
D72Co3S4Fd3m
D73Th3P4I43d Th3P4 structure
D7a𝛿-Ni3Sn4
D7bTa3B4Immm
D81Fe3Zn10I43m
D82Cu5Zn8I43mGamma brass structure
D83Cu9Al4P43m
D84Cr23C6Fm3m Cr23C6 crystal structure/Chromium(II) carbide structure
D85Fe7W6R3m
D86Cu15Si4I43d
D88Mn5Si3P63/mcm
D89Co9S8Fm3m
D810Cr5Al8R3m
D811Co2Al5P63/mmc
D8aMn23Th6,Cu16Mg6Si7

(G-phase)

Fm3m
D8bσ-CrFeP42/mnm
D8cMg2Zn11Pm3
D8dCo2Al9P21/c
D8eMg32(Al,Zn)49Im3
D8fGe7Ir3Im3m
D8gGa2Mg5Ibam
D8hW2B5P63/mmc
D8iMo2B5R3m
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.

E through K compounds
Strukturbericht designationDiagramPrototypeSpace groupDescription
E01PbFClP4/nmm Matlockite structure
E03CdOHClP63mc
E05FeOCl Iron oxychloride structure
E07 FeAsS1.svg FeAsSP21/c Arsenopyrite structure
E11 Chalcopyrite-unit-cell-3D-balls.png CuFeS2I42d Chalcopyrite structure
E1aMgCuAl2Cmcm
E1bAgAuTe4P2/c Sylvanite structure
E21 Kristallstruktur Perovskit.png CaTiO3Pm3m Perovskite structure
E22 Ilmenite.GIF FeTiO3R3 Ilmenite structure
E24NH4CdC13Pnma
E3CdAl2S4I4
E33FeSb2S4Pnam Berthierite structure
E81Eu2Ir2O7Fd3m Pyrochlore structure
E91Ca3Al2O6Pm3m
E93Fe3W3CFd3m
E94Al5C3NP63mc
E9aAl7Cu2FeP4/mnc
E9bAl8FeMg3Si6P62m
E9cMn3Al9SiP63/mmc
E9dAlLi3N2Ia3
E9eCuFe2S3Pnma Cubanite structure
F01NiSSbP213 Ullmannite structure
F02COSR3m Carbonyl sulfide structure
F51CrNaS2R3m
F52KN3I4/mcm
F54NH4O2ClP421m
F56CuSbS2Pnma Chalcostibite structure
F59KCNSPbcm
F510KAg(CN)2P31c
F513KBO2R3c
F5aFeKS2C2/c
F51 → F51
F52 → F52
F61 → E11
G01 Calcite.png CaCO3R3c Calcite structure
G02 Aragonite.png CaCO3Pmcn Aragonite structure
G06KClO3P21/m
G3 Natriumchlorat.png NaClO3P213 Sodium chlorate structure
G32Na2SO3P3 Sodium sulfite structure
G4 → E22
G5 → E21
G71 Bastnaesite crystal structure.png CeCO3FP62c Bastnäsite structure
H01 Anhydrite.png CaSO4Cmcm Anhydrite structure
H02 Barite-unit-cell-3D-balls.png BaSO4Pnma Baryte structure
H03 → S11
H05 Potassium-perchlorate-unit-cell-3D-balls-perspective.png KClO4Pnma Potassium perchlorate structure
H07BPO4I4
H1 → H01
H11 Spinel structure.png Al2MgO4Fd3m Spinel structure
H12 → S12
H13 → S13
H15K2PtC14P4/mmmm
H16β-K2SO4Pnma
H2 → H02
H21 Ag3PO4 crystal structure.png Ag3PO4P43n Silver phosphate structure
H24Cu3S4VP43m
H25AsCu3S4Pmn21 Enargite structure
H26Cu2FeS4SnI42m Stannite structure
H3 → S11
H31 → S14
H4 CaWO4.tif CaWO4I41/a Scheelite structure
H57Ca5(PO4)3F,Cl,OHP63/m Apatite structure
H11 → H11
H12 → S12
H13 → S13
H15 → H15
H31 → S14
H61 → J11
I11 → J11
I113 → J113
J11K2PtCl6Fm3m
J113K2GeF6P3m1
K01K2S2O5P21/m
K11KSO3P321
K12CsSO3P63mc
K31Cs3CoC15I4/mcm
K41NH4SO4P21/c

L-compounds

'L' designates intermetallic compounds.

L compounds
Strukturbericht designationDiagramPrototypeSpace groupDescription
L10CuAuP4/mmm
L11CuPtR3m
L12 L12structure br.pdf Cu3Au Pm3mCu3Au structure
L13CdPt3Cmmm
L1aCuPt3
L21 Heusler alloy - structure.png AlCu2MnFm3m Heusler compounds
L22Sb2Tl7Im3m
L2a𝛿-CuTiP4/mmm
L60CuTi3P4/mmm
L'1Fe4NPm3m
L'12AlF3C Perovskite structure
L'2ThH2I4/mmm
L'2bThH2I4/mmm
L'3 → B81Fe2N
L'32β-V2NP31m
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

S compounds
Strukturbericht designationDiagramPrototypeSpace groupDescription
S11ZrSiO4I41/amd Zircon structure
S12 Forsterite Structure.jpg Mg2SiO4Pnma Forsterite structure
S13 Phenakite.GIF Be2SiO4R3 Phenakite structure
S14Al2Ca3Si3O12Ia3d Garnet structure
S21Sc2Si2O7C2/m Thortveitite structure
S31Be3Al2Si6O18P6/mcc Beryl structure
S32BaSi4O9P6c2
S53Ca2MgSi2O7P421m Åkermanite structure
S6NaAlSi2O6H2OI43d
S62Na8Al6Si6O24Cl2P43n

See also

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Cr23C6 is the prototypical compound of a common crystal structure, discovered in 1933 as part of the chromium-carbon binary phase diagram. Over 85 known compounds adopt this structure type, which can be described as a NaCl-like packing of chromium cubes and cuboctahedra.

<span class="mw-page-title-main">Frank–Kasper phases</span> Particular class of intermetallic phases

Topologically close pack (TCP) phases, also known as Frank-Kasper (FK) phases, are one of the largest groups of intermetallic compounds, known for their complex crystallographic structure and physical properties. Owing to their combination of periodic and aperiodic structure, some TCP phases belong to the class of quasicrystals. Applications of TCP phases as high-temperature structural and superconducting materials have been highlighted; however, they have not yet been sufficiently investigated for details of their physical properties. Also, their complex and often non-stoichiometric structure makes them good subjects for theoretical calculations.

In solid state physics, the magnetic space groups, or Shubnikov groups, are the symmetry groups which classify the symmetries of a crystal both in space, and in a two-valued property such as electron spin. To represent such a property, each lattice point is colored black or white, and in addition to the usual three-dimensional symmetry operations, there is a so-called "antisymmetry" operation which turns all black lattice points white and all white lattice points black. Thus, the magnetic space groups serve as an extension to the crystallographic space groups which describe spatial symmetry alone.

<span class="mw-page-title-main">Ted Janssen</span>

Theo Willem Jan Marie Janssen, better known as Ted Janssen, was a Dutch physicist and Full Professor of Theoretical Physics at the Radboud University Nijmegen. Together with Pim de Wolff and Aloysio Janner, he was one of the founding fathers of N-dimensional superspace approach in crystal structure analysis for the description of quasi periodic crystals and modulated structures. For this work he received the Aminoff Prize of the Royal Swedish Academy of Sciences in 1988 and the Ewald Prize of the International Union of Crystallography in 2014. These achievements were merit of his unique talent, combining a deep knowledge of physics with a rigorous mathematical approach. Their theoretical description of the structure and symmetry of incommensurate crystals using higher dimensional superspace groups also included the quasicrystals that were discovered in 1982 by Dan Schechtman, who received the Nobel Prize in Chemistry in 2011. The Swedish Academy of Sciences explicitly mentioned their work at this occasion.

This is a timeline of crystallography.

Urea can crystallise with other compounds. These can be called urea adducts or if a solvent is involved, a urea solvate. Urea can also be a neutral ligand if it is coordinated to a central metal atom. Urea can form hydrogen bonds to other oxygen and nitrogen atoms in the substance it crystallises with. This stiffens the solid and raises the melting point. T

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