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 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exist for many of the earliest observed and most common crystal structures, the system is not comprehensive, and is no longer being updated.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.

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 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		gray Se	P3121	Also called γ-Se, but that term is also used for a monoclinic form.
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		γ-monoclinic Se	P21/c
Al		β-monoclinic 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	caesium 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	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	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	P42/mnm	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	R3m
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	R3m	α-Samarium structure (ABCBCACAB Barlow packing)
C21		TiO2	Pbca	Brookite structure
C22		Fe2P	P321 (original, incorrect structure) P62m (revised)
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 diboride 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-compounds

'D' designates compounds of arbitrary stoichiometry. Originally, D1-D10 were set aside for stoichiometry AB₃, D11-D20 for stoichiometry AB_n for n > 3, D31-D50 for (AB_n)₂, and D51 up for the A_mB_n 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	Pm3m	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	P3c1 (original structure) P63cm (revised)	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	P3m1
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	Arsenopyrite structure
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	Pyrochlore structure
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 intermetallic compounds.

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

• Space group
• Crystal system
• Pearson symbol

References

1. "Index by Strukturbericht Designation". US Naval Laboratory Center for Materials Physics and Technology. 1 Sep 1995. Archived from the original on 12 September 2019. 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. S2CID 119490841.
3. Allmann, Rudolf; Hinek, Roland (2007-08-17). "The introduction of structure types into the Inorganic Crystal Structure Database ICSD". Acta Crystallographica Section A. 63 (5). International Union of Crystallography (IUCr): 412–417. Bibcode:2007AcCrA..63..412A. doi:10.1107/s0108767307038081. ISSN 0108-7673. PMC 2525864. 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. S2CID 239866683.
9. Mehl, Michael J. (2019). "A Brief History of Strukturbericht Symbols and Other Crystallographic Classification Schemes". Journal of Physics: Conference Series. 1290 (1). IOP Publishing: 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. 3 (1–4). Elsevier BV: 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. 165 (4201). Springer Science and Business Media LLC: 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. 150 (2). Elsevier BV: 266–275. Bibcode:2000JSSCh.150..266B. doi:10.1006/jssc.1999.8587. ISSN 0022-4596.

External links

• "Crystal Lattice Structures: Index by Strukturbericht Designation". Retrieved 2020-05-01.
• "Library of Crystallographic Prototypes - Strukturbericht Designations". Retrieved 2020-05-01.