典型晶体结构類型

晶体学中,典型晶体结构類型Strukturbericht designationStrukturbericht type)是一种以已知结构類型為分類標籤的晶体结构分类系统。该分類法旨在成为晶体结构首選的分類法則,但主要作为空间群命名法的补充[1] [2]。在該系統中,每個晶體結構名称都由一个空間群描述,加上英文字母標示其簡式比例。虽然早期發現的晶体结构都適用此命名法,但该系统并不全面,且已不再更新。现代数据库,如无机晶体结构数据库(Inorganic Crystal Structure Database),直接按原型化合物索引数千种结构类型(即“NaCl结构”而不是“B1结构") [3]

這個命名系統是由Zeitschrift für Kristallographie - Crystalline Materials英语Zeitschrift für Kristallographie - Crystalline Materials期刊建立的,该期刊在1913-1928年间以"Strukturbericht"(德文"結構報告")為標題發表了一系列探討此命名系統的報告,並在1931年由保羅·埃瓦爾德和C. Hermann出版第一卷合訂本。[4]〈Strukturbericht〉在戰后以Structure reports為標題继续刊載直到1990年[5],現已不再生成新符号。[6]

第一卷合訂本的規則中,晶體結構名称由一个大写字母(A,B,C,D,E,F,G,H,L,M,O)组成,指定一个广泛的化合物类别,然后用一个数字来指定一个特定的晶体结构。在第二卷中,增加了下标数字,修改了一些早期的符号(例如最初的D1变成D01,D2变成D02,等等),并修改了类别(增加了I、K、S类型)。在第三卷中,I类被重新命名为J类。后来的名称也开始在下标中使用小写字母。 [7]

A类化合物

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A代表元素晶體,包含所有由同種元素的原子组成的结构。

A类化合物
标记结构原型空间群Description
A1 CuFm3mCubic close-packed structure
(also: Face-centered cubic structure)
A2 WIm3mBody-centered cubic structure
A3 MgP63/mmcHexagonal close-packed structure
A3' α-LaP63/mmcα-La structure

(ABAC Barlow packing)

A4 C (diamond)Fd3mDiamond cubic structure
A5β-SnI41/amd
A6 IndiumI4/mmm的结构
A7 α-AsR3m
A8 灰SeP3121Also called γ-Se,
but that term is also used
for a monoclinic form.
A9 石墨P63/mmcHexagonal graphite structure
A10α-HgR3m
A11 α-GaCmcaα-的结构
A12 α-MnI43mα-的结构
A13 β-MnP4132β-Manganese structure
A14 I2Cmca分子碘的结构
A15 β-WPm3nWeaire–Phelan structure
A16α-SFddd
A17 PCmcaBlack phosphorus structure
A18ClP42/ncmIncorrect structure[8]
A19 -> Ai, AhPo的误归属C2
A20α-UCmcm
Aaα-PaI4/mmm
Abβ-UP42/mnmσ phase
Acα-NpPnma
Adβ-NpP4/nmm
Afγ-HgSn6-10P6/mmm
AgBP42/nnm
Ah α-PoPm3mSimple cubic structure
Aiβ-PoR3m
Akγ-Se(单斜)P21/c
Alβ-Se(单斜)P21/c

B类化合物

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B指簡式為AB型的化合物,即两种元素原子数相等的化合物。

B compounds
标记结构原型空间群注释
B1 NaClFm3m岩盐结构
B2 CsClPm3m氯化铯结构
B3 ZnSF43mZincblende structure
B4 ZnSP63mcWurtzite crystal structure
B54H SiCP63mcMoissanite (4H polytype) structure
B66H SiCP63mcMoissanite(6H polytype) structure
B7Si-C 15RR3m15R-SiC structure
B8 -> B81
B81 NiAsP63/mmcNickeline structure
B82Ni2InP63/mmc
B9 α-HgSP3221Cinnabar structure
B10 PbOP4/nmmLead(II) oxide/Litharge structure
B11γ-CuTiP4/nmm
B12 -> BkBN的误认[9]P63mcOriginally reported boron nitride structure
B13 β-NiSR3mβ-Nickel sulfide/Millerite structure
B14FeAsPnmaWesterveldite structure
B15 -> B27
B16 GeSPnmaGermanium(II) sulfide/Herzenbergite structure
B17 PtSP42/mmcPlatinum(II) sulfide/Cooperite structure
B18CuSP63/mmcCopper monosulfide/Covellite structure
B19β′-AuCdPmmaThe martensitic β′-AuCd structure
B20FeSiP213FeSi/Fersilicite structure
B21α-COP213α-一氧化碳的结构
B24TlF-II (incorrectly)[10]FmmmOriginally reported Thallium(I) fluoride structure
B26 CuOC2/cCopper(II) oxide/Tenorite structure
B27 FeBPnma一硼化铁的结构
B28 -> B20
B29 -> B16SnS的误认Pnma硫化亚锡的结构
B30MgZnImm2
B31 -> B14MnPPnma
B32NaTlFd3m
B33 CrBCmcm一硼化铬的结构
B34 PdSP42/m硫化钯(II)的结构
B35CoSnP6/mmm
B37SeTlI4/mcm
BaCoUI213
Bbζ-AgZnP3
Bc -> B33CaSiCmcm
Bdη-NiSi
BeCdSbPbca
Bf -> B33CrB(duplicate of B33)
BgMoBI41/amdMolybdenum boride structure
Bh WCP6m2Tungsten carbide structure
BiAsTiP63/mmc
Bk BNP63/mmc氮化硼的结构
BlAsS
BmTiB

C-化合物

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C表示AB2型化合物。

C compounds
Strukturbericht designationDiagramPrototypeSpace groupDescription
C1CaF2Fm3mFluorite structure
C1bAgAsMgF43mHalf Heusler structure
C2FeS2Pa3Pyrite structure
C3Cu2OPn3mCuprite structure
C4TiO2P42mnmRutile structure
C5TiO2I41/amdAnatase structure
C6CdI2P3m1Cadmium iodide structure
C7MoS2P63/mmcMolybdenum disulfide structure
C8β-SiO2P6222β-Quartz structure
C9β-CristobaliteFd3mIdealized 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
C15MgCu2Fd3mMgCu2 Laves phase
C15bAuBe5F43m
C16CuAl2I4/mcmKhatyrkite structure
C18FeS2PnnmMarcasite structure
C19α-SmR3α-Samarium structure

(ABCBCACAB Barlow packing)

C21TiO2PbcaBrookite structure
C22Fe2P (incorrectly)P321
C23PbCl2PnmaCotunnite structure
C24HgBr2Cmc21Mercury(II) bromide structure
C25 -> C28HgCl2PnmaMercury(II) chloride structure
C27CdI2P63mc
C28HgCl2
C29 -> C23SrH2PnmaStrontium hydride structure
C30SiO2P41212α–Cristobalite structure
C32AlB2P6/mmmAluminium bromide structure
C33Bi2Te3R3mBismuth 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(II) chloride structure
C51 -> C16
C53Sr Br2P4/n
C54TiSi2FdddTitanium disilicide structure
CaMg2NiP6222
CbCuMg2Fddd
CcThSi2I41/amd
CePdSn2Aba2
CgThC2C2/c
ChCu2TeP6/mmm
CkLiZn2

D-化合物

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D表示簡式的原子為任意比例組成的化合物。

最初,D1-D10被预留给随机数AB3,D11-D20用于n>3的随机数ABn,D31-D50用于(ABn)2,D51以上用于任意m和n的AmBn[7]

D compounds
Strukturbericht designationDiagramPrototypeSpace groupDescription
D02CoAs3Im3Skutterudite structure
D03BiF3Fm3mBismuth trifluoride structure
D04CrCl3P3112Chromium(III) chloride structure
D05BiI3R3Bismuth(III) iodide structure
D06LaF3P3c1Lanthanum trifluoride/Fluocerite structure
D09α-ReO3Pm3α-Rhenium trioxide structure
D011Fe3CPnmaCementite structure
D012FeF3R3c
D014 -> D012AlF3R32Aluminium fluoride structure
D015AlCl3C2/mAluminium chloride structure
D017BaS3P421m
D018Na3AsP63/mmcSodium arsenide structure
D019Ni3SnP63/mmc
D020Al3NiPnma
D021Cu3PP63cmCopper(I) phosphide structure
D022Al3TiI4/mmm
D023Al3ZrI4/mmm
D024Ni3TiP63/mmc
D0aβ-TiCu3Pmmn
D0c -> D0'cSiU3I4/mcm
D0'cIr3SiI4/mcm
D0dAsMn3Cmcm
D0eNi3PI4
D1NH3P213
D12SiF4I43mSilicon tetrafluoride structure
D13Al4BaI4/mmm
D1aNi4MoI4/m
D1bAl4UImma
D1cPtSn4Aba2
D1dPb4PtP4/nbm
D1eB4ThP4/mbmB4Th structure
D1f -> CbMn4B
D1gB4C
D2 -> D02
D21CaB6Pm3mCalcium hexaboride structure
D23NaZn13Fm3c
D2bMn12ThI4/mmm
D2cMnU6I4/mcm
D2dCaCu5P6/mmm
D2eBaHg11Pm3
D2fUB12Fm3m
D2gFe8NI4/mmmm
D2hAl6MnCmcm
D31Hg2Cl2I4/mmmCalomel structure
D51Al2O3R3cCorrundum structure
D52La2O3P3m1
D53Mn2O3Ia3Manganese(III) oxide/Bixbyite structure
D54Sb2O3Fd3m
D55Ag2O3Pn3m
D58Sb2S3PnmaAntimony trisulfide/Stibnite structure
D59Zn3Pt2P42/nmc
D510Cr3C2Pnma
D511Sb2O3PccnAntimony trioxide/Valentinite structure
D512β–Bi2O3
D513Al3Ni2P3ma
D5aSi2U3P4/mbm
D5bPt2Sn3P63/mmc
D5cPu2C3I43d
D5eNi3S2R32Nickel subsulfide/Heazlewoodite structure
D5fAs2S3P21/nArsenic trisulfide structure
D71Al4C3R3mAluminium carbide structure
D72Co3S4Fd3m
D73Th3P4I43dTh3P4 structure
D7a𝛿-Ni3Sn4
D7bTa3B4Immm
D81Fe3Zn10I43m
D82Cu5Zn8I43mGamma brass structure
D83Cu9Al4P43m
D84Cr23C6Fm3mCr<sub id="mwB_U">23</sub>C<sub id="mwB_Y">6</sub> 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 到 K 化合物

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E和K间的字母表示更复杂的化合物。

E through K compounds
Strukturbericht designationDiagramPrototypeSpace groupDescription
E01PbFClP4/nmmMatlockite structure
E03CdOHClP63mc
E05FeOClIron oxychloride structure
E07FeAsSP21/c
E11CuFeS2I42dChalcopyrite structure
E1aMgCuAl2Cmcm
E1bAgAuTe4P2/cSylvanite structure
E21CaTiO3Pm3mPerovskite structure
E22FeTiO3R3Ilmenite structure
E24NH4CdC13Pnma
E3CdAl2S4I4
E33FeSb2S4PnamBerthierite structure
E81Eu2Ir2O7Fd3m
E91Ca3Al2O6Pm3m
E93Fe3W3CFd3m
E94Al5C3NP63mc
E9aAl7Cu2FeP4/mnc
E9bAl8FeMg3Si6P62m
E9cMn3Al9SiP63/mmc
E9dAlLi3N2Ia3
E9eCuFe2S3PnmaCubanite structure
F01NiSSbP213Ullmannite structure
F02COSR3mCarbonyl sulfide structure
F51CrNaS2R3m
F52KN3I4/mcm
F54NH4O2ClP421m
F56CuSbS2PnmaChalcostibite structure
F59KCNSPbcm
F510KAg(CN)2P31c
F513KBO2R3c
F5aFeKS2C2/c
F51 -> F51
F52 -> F52
F61 -> E11
G01CaCO3R3cCalcite structure
G02CaCO3PmcnAragonite structure
G06KClO3P21/m
G3NaClO3P213Sodium chlorate structure
G32Na2SO3P3Sodium sulfite structure
G4 -> E22
G5 -> E21
G71CeCO3FP62cBastnäsite structure
H01CaSO4CmcmAnhydrite structure
H02BaSO4PnmaBaryte structure
H03 -> S11
H05KClO4PnmaPotassium perchlorate structure
H07BPO4I4
H1 -> H01
H11Al2MgO4Fd3mSpinel structure
H12 -> S12
H13 -> S13
H15K2PtC14P4/mmmm
H16β-K2SO4Pnma
H2 -> H02
H21Ag3PO4P43nSilver phosphate structure
H24Cu3S4VP43m
H25AsCu3S4Pmn21Enargite structure
H26Cu2FeS4SnI42mStannite structure
H3 -> S11
H31 -> S14
H4CaWO4I41/aScheelite structure
H57Ca5(PO4)3F,Cl,OHP63/mApatite 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-化合物

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L表示金属互化物

L化合物
结构名称图表原型空间群描述
L1 0铜金P4/毫米
L1 13
L1 2</img>铜<sub id="mwC_U">3</sub>金下午3Cu 3 Au结构
L1 3CdPt 3厘米
L13 段
L2 1</img>铝铜2 Mn3赫斯勒化合物
L2 2SB 2 Tl 73
L2𝛿-CuTiP4/毫米
L6 0铜钛3P4/毫米
L'1Fe 4 N下午3
L'1 23C钙钛矿结构
L'22I4/毫米
L'2 b2I4/毫米
L'3 -> B8 1Fe 2 N
L'3 2β-V 2 NP 3 1m
L6 03P4/毫米
L10 -> L1 0
L'10 -> L'1
L11 -> L1 1
L12 -> L1 2
L13 -> L1 3
L20 -> B2
L'20 -> L'2
L21 -> L2 1
L22 -> L2 2

S类化合物

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S类化合物
标记结构原型空间群注释
S11ZrSiO4I41/amd锆石结构
S12 Mg2SiO4Pnma镁橄榄石英语Forsterite结构
S13 Be2SiO4R3硅铍石英语Phenakite结构
S14Al2Ca3Si3O12Ia3d石榴石结构
S21Sc2Si2O7C2/m钪钇石英语Thortveitite结构
S31Be3Al2Si6O18P6/mcc绿柱石结构
S32BaSi4O9P6c2
S53Ca2MgSi2O7P421mÅkermanite英语Åkermanite结构
S6NaAlSi2O6H2OI43d
S62Na8Al6Si6O24Cl2P43n

參見

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参考

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  1. ^ Index by Strukturbericht Designation. US Naval Laboratory Center for Materials Physics and Technology. 1 Sep 1995 [6 Apr 2019]. (原始内容存档于2019-09-12). 
  2. ^ Mehl, Michael J.; Hicks, David; Toher, Cormac; Levy, Ohad; Hanson, Robert M.; Hart, Gus; Curtarolo, Stefano. The AFLOW Library of Crystallographic Prototypes: Part 1. Computational Materials Science. 2017, 136: S1–S828. ISSN 0927-0256. arXiv:1806.07864 . doi:10.1016/j.commatsci.2017.01.017. 
  3. ^ Allmann, Rudolf; Hinek, Roland. The introduction of structure types into the Inorganic Crystal Structure Database ICSD. Acta Crystallographica Section A (International Union of Crystallography (IUCr)). 2007-08-17, 63 (5): 412–417. Bibcode:2007AcCrA..63..412A. ISSN 0108-7673. PMID 17703075. doi:10.1107/s0108767307038081. 
  4. ^ Ewald, Paul Peter; Hermann, C. Zeitschrift für Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie. Leipzig: Akademische Verlagsgesellschaft m.b.H. 1931. 
  5. ^ International Union of Crystallography: Structure reports. [6 Apr 2019]. (原始内容存档于2021-12-02). 
  6. ^ Smithells, Colin J. Metals reference book 2nd. New York: Interscience Publishers. 1949. OCLC 568858. 
  7. ^ 7.0 7.1 Mehl, Michael J. A Brief History of Strukturbericht Symbols and Other Crystallographic Classification Schemes. Journal of Physics: Conference Series (IOP Publishing). 2019, 1290 (1): 012016. Bibcode:2019JPhCS1290a2016M. ISSN 1742-6588. doi:10.1088/1742-6596/1290/1/012016.  引用错误:带有name属性“Mehl2019”的<ref>标签用不同内容定义了多次
  8. ^ Keesom, W.H.; Taconis, K.W. On the crystal structure of chlorine. Physica (Elsevier BV). 1936, 3 (1–4): 237–242. Bibcode:1936Phy.....3..237K. ISSN 0031-8914. doi:10.1016/s0031-8914(36)80226-2. 
  9. ^ PEASE, R. S. Crystal Structure of Boron Nitride. Nature (Springer Science and Business Media LLC). 1950, 165 (4201): 722–723. Bibcode:1950Natur.165..722P. ISSN 0028-0836. PMID 15416803. S2CID 2503156. doi:10.1038/165722b0. 
  10. ^ Berastegui, P.; Hull, S. The Crystal Structures of Thallium(I) Fluoride. Journal of Solid State Chemistry (Elsevier BV). 2000, 150 (2): 266–275. Bibcode:2000JSSCh.150..266B. ISSN 0022-4596. doi:10.1006/jssc.1999.8587.