cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705207
title: Materials Data on PuPt by Materials Project

description: PuPt crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pu is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.82–3.10 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Pu atoms.
DOI: 10.17188/1705208
title: Materials Data on RbAlSi3O8 by Materials Project

description: RbAlSi3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.39 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1705209
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sr2Mg1 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.62 Å) and two longer (3.64 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.60 Å) and two longer (3.63 Å) Sr–Mg bond lengths. Mg is bonded in a body-centered cubic geometry to eight Sr atoms.
DOI: 10.17188/1705211
title: Materials Data on NdSi3Os by Materials Project

description: NdOsSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd3+ is bonded to twelve Si+1.33- atoms to form a mixture of face, edge, and corner-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.12–3.37 Å. Os1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.38 Å) Os–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Nd3+, one Os1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.64 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Nd3+, two equivalent Os1+, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1705212
title: Materials Data on BaMnO2 by Materials Project

description: BaMnO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.37 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Mn2+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 61–73°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 50–61°.
DOI: 10.17188/1705213
title: Materials Data on Li3Mn8(OF3)4 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: 10.17188/1705215
title: Materials Data on Rb2MoO8 by Materials Project

description: Rb2MoO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.32 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.48 Å. Mo is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Mo–O bond distances ranging from 1.99–2.02 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 4-coordinate geometry to two Rb, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Rb, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Rb, one Mo, and one O atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom.
DOI: 10.17188/1705217
title: Materials Data on Li3(FeO3)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: 10.17188/1705218
title: Materials Data on MgTi by Materials Project

description: MgTi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with six equivalent TiMg4Ti8 cuboctahedra, edges with fifteen TiMg4Ti8 cuboctahedra, faces with eight TiMg4Ti8 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.33 Å. There are two shorter (3.01 Å) and four longer (3.07 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Ti atoms. There are two shorter (2.96 Å) and four longer (3.07 Å) Mg–Mg bond lengths. There are two shorter (2.97 Å) and two longer (3.05 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with fourteen TiMg4Ti8 cuboctahedra, faces with six TiMg4Ti8 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 2.96 Å. There are two shorter (3.30 Å) and two longer (3.33 Å) Mg–Ti bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with six equivalent TiMg4Ti8 cuboctahedra, edges with four equivalent TiMg4Ti8 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with four MgMg6Ti6 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.79–2.97 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with three equivalent TiMg4Ti8 cuboctahedra, edges with seven MgMg8Ti4 cuboctahedra, faces with six MgMg6Ti6 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.96 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven TiMg4Ti8 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with four MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. Both Ti–Ti bond lengths are 2.96 Å.
DOI: 10.17188/1705220
title: Materials Data on Rb3AsBr6 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: 10.17188/1705221
title: Materials Data on DyWC2 by Materials Project

description: DyWC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to seven C4- atoms to form distorted DyC7 pentagonal bipyramids that share corners with four equivalent DyC7 pentagonal bipyramids, corners with three equivalent WC5 trigonal bipyramids, edges with four equivalent DyC7 pentagonal bipyramids, edges with seven equivalent WC5 trigonal bipyramids, and faces with two equivalent DyC7 pentagonal bipyramids. There are a spread of Dy–C bond distances ranging from 2.46–2.60 Å. W5+ is bonded to five C4- atoms to form WC5 trigonal bipyramids that share corners with three equivalent DyC7 pentagonal bipyramids, corners with four equivalent WC5 trigonal bipyramids, edges with seven equivalent DyC7 pentagonal bipyramids, and edges with two equivalent WC5 trigonal bipyramids. There are a spread of W–C bond distances ranging from 2.03–2.28 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Dy3+ and two equivalent W5+ atoms to form a mixture of edge, face, and corner-sharing CDy4W2 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. In the second C4- site, C4- is bonded to three equivalent Dy3+ and three equivalent W5+ atoms to form a mixture of edge, face, and corner-sharing CDy3W3 octahedra. The corner-sharing octahedra tilt angles range from 10–60°.
DOI: 10.17188/1705222
title: Materials Data on LiZn4SnO8 by Materials Project

description: LiZn4SnO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with three equivalent SnO6 octahedra, and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There is one shorter (1.86 Å) and three longer (1.97 Å) Li–O bond length. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent SnO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four equivalent ZnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Zn–O bond distances ranging from 2.00–2.13 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (1.98 Å) and one longer (2.04 Å) Zn–O bond lengths. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six equivalent ZnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.06 Å) and three longer (2.15 Å) Sn–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four Zn atoms to form distorted corner-sharing OZn4 trigonal pyramids. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two equivalent Zn, and one Sn atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Zn and one Sn atom. In the fourth O site, O is bonded to one Li and three equivalent Zn atoms to form distorted corner-sharing OLiZn3 tetrahedra.
DOI: 10.17188/1705223
title: Materials Data on Hf2OsRu by Materials Project

description: Hf2OsRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Ru atoms. All Hf–Os bond lengths are 2.82 Å. All Hf–Ru bond lengths are 2.82 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Ru is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1705224
title: Materials Data on Ba3Ti3N5 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: 10.17188/1705225
title: Materials Data on AlNiGe by Materials Project

description: AlNiGe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to four equivalent Al and four equivalent Ge atoms. All Ni–Al bond lengths are 2.44 Å. All Ni–Ge bond lengths are 2.44 Å. Al is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Ge atoms. All Al–Ge bond lengths are 2.82 Å. Ge is bonded in a 10-coordinate geometry to four equivalent Ni and six equivalent Al atoms.
DOI: 10.17188/1705226
title: Materials Data on Dy5(Sn3Os)6 by Materials Project

description: Dy5Os6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Dy5Os6Sn17 framework. In the Dy5Os6Sn17 framework, there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Os and twelve equivalent Sn atoms. All Dy–Os bond lengths are 3.55 Å. All Dy–Sn bond lengths are 3.46 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to three equivalent Os and ten Sn atoms. All Dy–Os bond lengths are 3.03 Å. There are a spread of Dy–Sn bond distances ranging from 2.95–3.37 Å. Os is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are four shorter (2.68 Å) and two longer (2.83 Å) Os–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Dy atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Dy and three equivalent Os atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Os atoms.
DOI: 10.17188/1705227
title: Materials Data on Zn2BrN by Materials Project

description: Zn2NBr crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 2-coordinate geometry to two equivalent N3- and two equivalent Br1- atoms. Both Zn–N bond lengths are 1.94 Å. There are one shorter (2.69 Å) and one longer (2.93 Å) Zn–Br bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted bent 150 degrees geometry to two equivalent N3- and two equivalent Br1- atoms. Both Zn–N bond lengths are 1.90 Å. There are one shorter (2.93 Å) and one longer (3.07 Å) Zn–Br bond lengths. N3- is bonded to four Zn2+ atoms to form corner-sharing NZn4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four Zn2+ atoms.
DOI: 10.17188/1705228
title: Materials Data on LiTiSe2 by Materials Project

description: LiTiSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–Se bond lengths are 2.72 Å. Ti3+ is bonded to six equivalent Se2- atoms to form TiSe6 octahedra that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent TiSe6 octahedra, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–Se bond lengths are 2.61 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Ti3 pentagonal pyramids.
DOI: 10.17188/1705229
title: Materials Data on LiNiPO4 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: 10.17188/1705230
title: Materials Data on Zr9BW4 by Materials Project

description: Zr9W4B crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to four W and one B atom. There are a spread of Zr–W bond distances ranging from 2.53–3.19 Å. The Zr–B bond length is 2.33 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three Zr, two equivalent W, and one B atom. There are a spread of Zr–Zr bond distances ranging from 2.66–3.08 Å. There are one shorter (3.08 Å) and one longer (3.20 Å) Zr–W bond lengths. The Zr–B bond length is 3.04 Å. In the third Zr site, Zr is bonded in a single-bond geometry to one B atom. The Zr–B bond length is 2.51 Å. In the fourth Zr site, Zr is bonded in a distorted linear geometry to four equivalent Zr and two W atoms. There are one shorter (2.78 Å) and one longer (3.07 Å) Zr–W bond lengths. There are three inequivalent W sites. In the first W site, W is bonded in a distorted linear geometry to two equivalent Zr and six W atoms. There are two shorter (2.55 Å) and four longer (3.03 Å) W–W bond lengths. In the second W site, W is bonded in a 8-coordinate geometry to four Zr and four W atoms. Both W–W bond lengths are 2.84 Å. In the third W site, W is bonded in a 1-coordinate geometry to seven Zr and three W atoms. B is bonded in a 7-coordinate geometry to seven Zr atoms.
DOI: 10.17188/1705232
title: Materials Data on FeNi3Sn2(PO4)6 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: 10.17188/1705233
title: Materials Data on InTe2O5F by Materials Project

description: InTe2O5F crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. In3+ is bonded to four O2- and two F1- atoms to form corner-sharing InO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of In–O bond distances ranging from 2.14–2.18 Å. There are one shorter (2.17 Å) and one longer (2.20 Å) In–F bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.40 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one Te4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent In3+ atoms.