cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663681
title: Materials Data on Be2NiN2(O3F4)2 by Materials Project

description: (BeNF4)2NiO6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BeNF4 clusters and two NiO6 clusters. In each BeNF4 cluster, Be is bonded in a distorted trigonal planar geometry to three F atoms. There is two shorter (1.42 Å) and one longer (1.73 Å) Be–F bond length. N is bonded in a water-like geometry to two F atoms. There is one shorter (1.32 Å) and one longer (1.53 Å) N–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Be atom. In the second F site, F is bonded in a single-bond geometry to one N atom. In the third F site, F is bonded in a single-bond geometry to one Be atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Be and one N atom. In each NiO6 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There is four shorter (1.81 Å) and two longer (1.83 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1663682
title: Materials Data on CsP(OF)2 by Materials Project

description: CsP(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to six equivalent O2- and two F1- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.40 Å. There are one shorter (3.36 Å) and one longer (3.54 Å) Cs–F bond lengths. P5+ is bonded in a tetrahedral geometry to two equivalent O2- and two F1- atoms. Both P–O bond lengths are 1.48 Å. There is one shorter (1.60 Å) and one longer (1.61 Å) P–F bond length. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom.
DOI: 10.17188/1663684
title: Materials Data on ErMnGa by Materials Project

description: ErMnGa crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Er–Mn bond distances ranging from 2.91–3.23 Å. There are a spread of Er–Ga bond distances ranging from 2.91–3.34 Å. In the second Er site, Er is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Er–Mn bond distances ranging from 2.88–3.09 Å. There are a spread of Er–Ga bond distances ranging from 3.02–3.32 Å. In the third Er site, Er is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Er–Mn bond distances ranging from 2.92–3.18 Å. There are a spread of Er–Ga bond distances ranging from 2.94–3.22 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six Er, one Mn, and two equivalent Ga atoms. The Mn–Mn bond length is 2.76 Å. There are one shorter (2.67 Å) and one longer (2.69 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded to six Er, two equivalent Mn, and four Ga atoms to form distorted face-sharing MnEr6Mn2Ga4 cuboctahedra. There are two shorter (2.64 Å) and two longer (3.02 Å) Mn–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Er, two equivalent Mn, and four equivalent Ga atoms. There are two shorter (2.66 Å) and two longer (2.68 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six Er, three Mn, and three Ga atoms. The Ga–Ga bond length is 3.05 Å.
DOI: 10.17188/1663685
title: Materials Data on Sc2Te(SeO5)2 by Materials Project

description: Sc2Te(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to seven O2- atoms to form ScO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra, corners with two equivalent SeO4 tetrahedra, and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Sc–O bond distances ranging from 2.00–2.34 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ScO7 pentagonal bipyramid, corners with two equivalent SeO4 tetrahedra, and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.11–2.17 Å. Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.93 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. In the second Se5+ site, Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There is three shorter (1.67 Å) and one longer (1.69 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Se5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Se5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Sc3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one Se5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Te4+ atom.
DOI: 10.17188/1663686
title: Materials Data on Na3AlSiTe4 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: 10.17188/1663687
title: Materials Data on LiFe2(PO4)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: 10.17188/1663690
title: Materials Data on Ho4Mn by Materials Project

description: Ho4Mn is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ho4Mn clusters. Ho is bonded in a single-bond geometry to one Mn atom. The Ho–Mn bond length is 2.46 Å. Mn is bonded in a tetrahedral geometry to four equivalent Ho atoms.
DOI: 10.17188/1663691
title: Materials Data on Zr(SiO)2 by Materials Project

description: Zr(SiO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Zr(SiO)2 clusters. Zr4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zr–O bond lengths are 2.06 Å. Si is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.63 Å. O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Si atom.
DOI: 10.17188/1663692
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: 10.17188/1663693
title: Materials Data on Tm4CdPt by Materials Project

description: Tm4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Tm–Pt bond lengths are 2.82 Å. All Tm–Cd bond lengths are 3.34 Å. In the second Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Tm–Pt bond lengths are 2.80 Å. Both Tm–Cd bond lengths are 3.46 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Tm–Pt bond lengths are 3.47 Å. Both Tm–Cd bond lengths are 3.21 Å. Pt is bonded in a 6-coordinate geometry to nine Tm atoms. Cd is bonded to nine Tm and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.
DOI: 10.17188/1663694
title: Materials Data on LiCeF5 by Materials Project

description: LiCeF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.93–2.47 Å. Ce4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ce–F bond distances ranging from 2.18–2.80 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Ce4+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ce4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one Ce4+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ce4+ atoms.
DOI: 10.17188/1663696
title: Materials Data on Cs5Na(W2N5)2 by Materials Project

description: Cs5Na(W2N5)2 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.23–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.48–3.74 Å. Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Na–N bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.93 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.92 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Na1+, and one W6+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one W6+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to three Cs1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two Cs1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two W6+ atoms.
DOI: 10.17188/1663697
title: Materials Data on Gd3Cu3Sb4 by Materials Project

description: Gd3Cu3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Sb3- atoms. There are four shorter (3.31 Å) and four longer (3.39 Å) Gd–Sb bond lengths. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.69 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent Gd3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1663698
title: Materials Data on BaYZn3CoO7 by Materials Project

description: YBaCoZn3O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, edges with three equivalent CoO4 tetrahedra, edges with nine equivalent ZnO4 tetrahedra, and faces with four equivalent YO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.37 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with nine equivalent ZnO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. There are three shorter (2.25 Å) and three longer (2.31 Å) Y–O bond lengths. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.88 Å) and one longer (1.92 Å) Co–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent YO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is two shorter (1.95 Å) and two longer (2.01 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, one Co3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to one Co3+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1663700
title: Materials Data on Zn3As2H7O12 by Materials Project

description: Zn3As2H7O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. 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 AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.17 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Zn, one As, and one H atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Zn and two equivalent H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one H atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms.
DOI: 10.17188/1663701
title: Materials Data on TmBiPt by Materials Project

description: TmPtBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded to four equivalent Pt and six equivalent Bi atoms to form a mixture of distorted face and corner-sharing TmBi6Pt4 tetrahedra. All Tm–Pt bond lengths are 2.90 Å. All Tm–Bi bond lengths are 3.35 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Bi atoms. All Pt–Bi bond lengths are 2.90 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Pt atoms.
DOI: 10.17188/1663702
title: Materials Data on TbInPt2 by Materials Project

description: TbPt2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms. There are six shorter (3.02 Å) and two longer (3.13 Å) Tb–Pt bond lengths. Pt2- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and three equivalent In1+ atoms. All Pt–In bond lengths are 2.78 Å. In1+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms.
DOI: 10.17188/1663703
title: Materials Data on Ca4UAl2(SiO5)3 by Materials Project

description: Ca4UAl2(SiO5)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, faces with three equivalent UO12 cuboctahedra, faces with four equivalent AlO6 octahedra, and faces with four SiO6 octahedra. There are three shorter (2.58 Å) and nine longer (2.60 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with three equivalent UO12 cuboctahedra, corners with nine CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one AlO6 octahedra, and faces with seven SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.57–2.62 Å. U4+ is bonded to twelve O2- atoms to form UO12 cuboctahedra that share corners with six equivalent CaO12 cuboctahedra, corners with six equivalent UO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, faces with two equivalent SiO6 octahedra, and faces with six equivalent AlO6 octahedra. There are six shorter (2.56 Å) and six longer (2.59 Å) U–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO6 octahedra, corners with three equivalent SiO6 octahedra, faces with three equivalent UO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.85 Å) and three longer (1.88 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three equivalent AlO6 octahedra, corners with three equivalent SiO6 octahedra, a faceface with one UO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.78 Å) and three longer (1.82 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent U4+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ca2+, one U4+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Si4+ atoms.
DOI: 10.17188/1663704
title: Materials Data on Mn3CrO8 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: 10.17188/1663706
title: Materials Data on Co3B7BrO13 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: 10.17188/1663707
title: Materials Data on FeBi4S7 by Materials Project

description: FeBi4S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent BiS6 octahedra and edges with two equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.27 Å) and four longer (2.47 Å) Fe–S bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one FeS6 octahedra, corners with two equivalent BiS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of Bi–S bond distances ranging from 2.75–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Fe2+ and three Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe2+ and three equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Bi3+ atoms.
DOI: 10.17188/1663709
title: Materials Data on WO3 by Materials Project

description: WO3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.