典型晶体结构类型
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在晶体学中,典型晶体结构类型(Strukturbericht designation 或 Strukturbericht type)是一种以已知结构类型为分类标签的晶体结构分类系统。 该分类法旨在成为晶体结构首选的分类法则,但主要作为空间群命名法的补充[1] [2]。 在该系统中,每个晶体结构名称都由一个空间群描述,加上英文字母标示其简式比例。 虽然早期发现的晶体结构都适用此命名法,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]
这个命名系统是由Zeitschrift für Kristallographie - Crystalline Materials期刊建立的,该期刊在1913-1928年间以"Strukturbericht"(德文"结构报告")为标题发表了一系列探讨此命名系统的报告,并在1931年由保罗·埃瓦尔德和C. Hermann出版第一卷合订本。[4]〈Strukturbericht〉在战后以Structure reports为标题继续刊载直到1990年[5],现已不再生成新符号。[6]
第一卷合订本的规则中,晶体结构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
[编辑]A代表元素晶体,包含所有由同种元素的原子组成的结构。
标记 | 结构 | 原型 | 空间群 | 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 | 铟的结构 | |
A7 | α-As | R3m | ||
A8 | 灰Se | P3121 | Also called γ-Se, but that term is also used for a monoclinic form. | |
A9 | 石墨 | P63/mmc | Hexagonal graphite structure | |
A10 | α-Hg | R3m | ||
A11 | α-Ga | Cmca | α-镓的结构 | |
A12 | α-Mn | I43m | α-锰的结构 | |
A13 | β-Mn | P4132 | β-Manganese structure | |
A14 | I2 | Cmca | 分子碘的结构 | |
A15 | β-W | Pm3n | Weaire–Phelan structure | |
A16 | α-S | Fddd | ||
A17 | P | Cmca | Black phosphorus structure | |
A18 | Cl | P42/ncm | Incorrect structure[8] | |
A19 -> Ai, Ah | Po的误归属 | 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 | γ-Se(单斜) | P21/c | ||
Al | β-Se(单斜) | P21/c |
B类化合物
[编辑]B指简式为AB型的化合物,即两种元素原子数相等的化合物。
标记 | 结构 | 原型 | 空间群 | 注释 |
---|---|---|---|---|
B1 | NaCl | Fm3m | 岩盐结构 | |
B2 | CsCl | Pm3m | 氯化铯结构 | |
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的误认[9] | 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-一氧化碳的结构 | |
B24 | TlF-II (incorrectly)[10] | Fmmm | Originally reported Thallium(I) fluoride structure | |
B26 | CuO | C2/c | Copper(II) oxide/Tenorite structure | |
B27 | FeB | Pnma | 一硼化铁的结构 | |
B28 -> B20 | ||||
B29 -> B16 | SnS的误认 | Pnma | 硫化亚锡的结构 | |
B30 | MgZn | Imm2 | ||
B31 -> B14 | MnP | Pnma | ||
B32 | NaTl | Fd3m | ||
B33 | CrB | Cmcm | 一硼化铬的结构 | |
B34 | PdS | P42/m | 硫化钯(II)的结构 | |
B35 | CoSn | P6/mmm | ||
B37 | SeTl | I4/mcm | ||
Ba | CoU | I213 | ||
Bb | ζ-AgZn | P3 | ||
Bc -> B33 | CaSi | Cmcm | ||
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 | 氮化硼的结构 | |
Bl | AsS | |||
Bm | TiB |
C-化合物
[编辑]C表示AB2型化合物。
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 | TiSi2 | 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-化合物
[编辑]D表示简式的原子为任意比例组成的化合物。
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]
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 | Cr<sub id="mwB_U">23</sub>C<sub id="mwB_Y">6</sub> 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 到 K 化合物
[编辑]E和K间的字母表示更复杂的化合物。
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-化合物
[编辑]L表示金属互化物。
结构名称 | 图表 | 原型 | 空间群 | 描述 |
---|---|---|---|---|
L1 0 | 铜金 | P4/毫米 | ||
L1 1 | 铂 | 3米 | ||
L1 2 | </img> | 铜<sub id="mwC_U">3</sub>金 | 下午3米 | Cu 3 Au结构 |
L1 3 | CdPt 3 | 厘米 | ||
L1一 | 第3 段 | |||
L2 1 | </img> | 铝铜2 Mn | 3米 | 赫斯勒化合物 |
L2 2 | SB 2 Tl 7 | 我3米 | ||
L2一 | 𝛿-CuTi | P4/毫米 | ||
L6 0 | 铜钛3 | P4/毫米 | ||
L'1 | Fe 4 N | 下午3米 | ||
L'1 2 | 铝3C | 钙钛矿结构 | ||
L'2 | 2 | I4/毫米 | ||
L'2 b | 2 | I4/毫米 | ||
L'3 -> B8 1 | Fe 2 N | |||
L'3 2 | β-V 2 N | P 3 1m | ||
L6 0 | 钛3铜 | P4/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
[编辑]标记 | 结构 | 原型 | 空间群 | 注释 |
---|---|---|---|---|
S11 | ZrSiO4 | I41/amd | 锆石结构 | |
S12 | Mg2SiO4 | Pnma | 镁橄榄石结构 | |
S13 | Be2SiO4 | R3 | 硅铍石结构 | |
S14 | Al2Ca3Si3O12 | Ia3d | 石榴石结构 | |
S21 | Sc2Si2O7 | C2/m | 钪钇石结构 | |
S31 | Be3Al2Si6O18 | P6/mcc | 绿柱石结构 | |
S32 | BaSi4O9 | P6c2 | ||
S53 | Ca2MgSi2O7 | P421m | Åkermanite结构 | |
S6 | NaAlSi2O6H2O | I43d | ||
S62 | Na8Al6Si6O24Cl2 | P43n |
参见
[编辑]参考
[编辑]- ^ 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).
- ^ 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.
- ^ 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.
- ^ Ewald, Paul Peter; Hermann, C. Zeitschrift für Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie. Leipzig: Akademische Verlagsgesellschaft m.b.H. 1931.
- ^ International Union of Crystallography: Structure reports. [6 Apr 2019]. (原始内容存档于2021-12-02).
- ^ Smithells, Colin J. Metals reference book 2nd. New York: Interscience Publishers. 1949. OCLC 568858.
- ^ 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
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