cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697211
title: Materials Data on MnP3C(NO7)2 by Materials Project

description: (MnCP3N2O13)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule and one MnCP3N2O13 sheet oriented in the (1, 0, 0) direction. In the MnCP3N2O13 sheet, Mn7+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.18 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.47–1.68 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.32 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.35 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one O2- atom. The O–O bond length is 1.29 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one P5+ atom.
DOI: 10.17188/1697212
title: Materials Data on P2C3N9O7 by Materials Project

description: (CN3)2CP2N3O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of eight diaziridinimine molecules and two CP2N3O7 ribbons oriented in the (0, 1, 0) direction. In each CP2N3O7 ribbon, C+3.67+ is bonded in a trigonal planar geometry to three N+0.78- atoms. There are a spread of C–N bond distances ranging from 1.33–1.39 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. There are three inequivalent N+0.78- sites. In the first N+0.78- site, N+0.78- is bonded in a water-like geometry to one C+3.67+ and one O2- atom. The N–O bond length is 1.42 Å. In the second N+0.78- site, N+0.78- is bonded in a single-bond geometry to one C+3.67+ atom. In the third N+0.78- site, N+0.78- is bonded in a water-like geometry to one C+3.67+ and one O2- atom. The N–O bond length is 1.41 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+0.78- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+0.78- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1697213
title: Materials Data on Ni(N3O2)2 by Materials Project

description: Ni(N2)2(NO2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules, two nickel molecules, and four nitrous acid molecules.
DOI: 10.17188/1697214
title: Materials Data on Rb17Fe5O16 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1697216
title: Materials Data on Li5V2Ni5O12 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1697217
title: Materials Data on U(Zn10Co)2 by Materials Project

description: U(CoZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.04 Å) and twelve longer (3.10 Å) U–Zn bond lengths. Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with six equivalent CoZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Co cuboctahedra, and faces with six equivalent ZnUZn10Co cuboctahedra. There are six shorter (2.49 Å) and six longer (2.73 Å) Co–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.00 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Co and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.77 Å. In the third Zn site, Zn is bonded to one U, one Co, and ten Zn atoms to form distorted ZnUZn10Co cuboctahedra that share corners with fifteen equivalent ZnUZn10Co cuboctahedra, edges with two equivalent ZnUZn10Co cuboctahedra, edges with three equivalent CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Co cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.84 Å.
DOI: 10.17188/1697218
title: Materials Data on Zn3P2 by Materials Project

description: Zn3P2 is Hausmannite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Zn2+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing ZnP4 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.37–2.68 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a distorted octahedral geometry to six equivalent Zn2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six equivalent Zn2+ atoms.
DOI: 10.17188/1697219
title: Materials Data on Li2TlCd by Materials Project

description: Li2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Li–Cd bond lengths are 2.94 Å. All Li–Tl bond lengths are 2.94 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1697221
title: Materials Data on Bi10(MoO8)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1697222
title: Materials Data on NF by Materials Project

description: N2F2 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of six hydrofluoric acid molecules and three nitrogen molecules.
DOI: 10.17188/1697223
title: Materials Data on CaGdPd2 by Materials Project

description: CaGdPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ca–Pd bond lengths are 3.06 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Gd–Pd bond lengths are 3.06 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Gd atoms.
DOI: 10.17188/1697224
title: Materials Data on SnH16(ClO2)4 by Materials Project

description: SnH12(O3Cl2)2(H2O)2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight water molecules and four SnH12(O3Cl2)2 clusters. In each SnH12(O3Cl2)2 cluster, Sn4+ is bonded in an octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Sn–O bond lengths are 2.14 Å. There are two shorter (2.43 Å) and two longer (2.47 Å) Sn–Cl bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1697225
title: Materials Data on Li4Co7(OF7)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1697226
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.95 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two Si atoms. There are one shorter (2.68 Å) and one longer (2.77 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a distorted trigonal pyramidal geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.83 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.20 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.09 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.95 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.86 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.06 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.43 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.55 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.65 Å) and one longer (2.88 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.
DOI: 10.17188/1697227
title: Materials Data on MnFe2(PO9)2 by Materials Project

description: MnFe2(PO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.65–2.47 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is four shorter (1.82 Å) and two longer (1.91 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 1.99–2.03 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mn atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms.
DOI: 10.17188/1697228
title: Materials Data on K2ScAgBr6 by Materials Project

description: K2ScAgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent ScBr6 octahedra, and faces with four equivalent AgBr6 octahedra. All K–Br bond lengths are 3.89 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.66 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.84 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc3+, and one Ag1+ atom.
DOI: 10.17188/1697229
title: Materials Data on CdPdAu2 by Materials Project

description: PdAu2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PdAu2Cd ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to two equivalent Au atoms. Both Pd–Au bond lengths are 2.61 Å. Au is bonded in a linear geometry to one Pd and one Cd atom. The Au–Cd bond length is 2.59 Å. Cd is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1697230
title: Materials Data on Sr(SnAu)2 by Materials Project

description: Sr(AuSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eight Au and eight Sn atoms. There are four shorter (3.63 Å) and four longer (3.66 Å) Sr–Au bond lengths. There are four shorter (3.62 Å) and four longer (3.80 Å) Sr–Sn bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Sn atoms. All Au–Sn bond lengths are 2.80 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. There are one shorter (2.67 Å) and four longer (2.85 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Sr and four equivalent Au atoms to form a mixture of distorted face and edge-sharing SnSr4Au4 tetrahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Sr and five Au atoms.
DOI: 10.6073/pasta/c84aa617a5372b4a9e96e39381282092
title: Mammal species recorded within the Hubbard Brook Experimental Forest and vicinity (1963-2020; updated January 2021).

description: This dataset contains confirmed observations of mammal species at the Hubbard Brook Experimental Forest and adjacent Mirror Lake. The original is was published as Holmes, R. T. and G. E. Likens. 1999. Organisms of the Hubbard Brook Valley, New Hampshire. USDA Forest Service, Northeastern Research Station, General Tech. Report NE-257. 32 pp. The list is updated here (January 2021) to include additional species observed since the original publication, with annotated comments by R.T. Holmes, H. ter Hofstede (bats) and L. Christenson (from motion-detecting cameras, 2014-2019).
DOI: 10.17188/1697231
title: Materials Data on CoTe6O13 by Materials Project

description: CoTe6O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.20 Å) Co–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.20 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te4+ atoms.
DOI: 10.17188/1697232
title: Materials Data on Li3Ti2V3O10 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1697234
title: Materials Data on BiSbTe2 by Materials Project

description: SbBiSbTe3Bi2SbTe3 is MAX Phase-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one antimony molecule; one Bi2SbTe3 sheet oriented in the (0, 0, 1) direction; and one BiSbTe3 sheet oriented in the (0, 0, 1) direction. In the Bi2SbTe3 sheet, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent BiTe6 octahedra, and a faceface with one SbTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.07 Å) and three longer (3.33 Å) Bi–Te bond lengths. In the second Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.75 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SbTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.04 Å) and three longer (3.22 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi1+ and three equivalent Sb3+ atoms to form distorted edge-sharing TeBi3Sb3 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi1+ and three equivalent Sb3+ atoms. In the BiSbTe3 sheet, Bi1+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent BiTe6 octahedra, and a faceface with one SbTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.08 Å) and three longer (3.30 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SbTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.04 Å) and three longer (3.25 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi1+ and three equivalent Sb3+ atoms to form distorted edge-sharing TeBi3Sb3 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi1+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms.