cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206351
title: Materials Data on Nd2Se3 by Materials Project

description: Nd2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.96–3.30 Å. In the second Nd3+ site, Nd3+ is bonded to eight Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.16 Å. In the third Nd3+ site, Nd3+ is bonded to eight Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.23 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeNd5 square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the third Se2- site, Se2- is bonded to five Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeNd5 square pyramids.
DOI: 10.17188/1206352
title: Materials Data on Pr2Se3 by Materials Project

description: Pr2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to eight Se2- atoms to form a mixture of distorted edge, face, and corner-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.18 Å. In the second Pr3+ site, Pr3+ is bonded to eight Se2- atoms to form a mixture of distorted edge, face, and corner-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.25 Å. In the third Pr3+ site, Pr3+ is bonded to eight Se2- atoms to form a mixture of distorted edge, face, and corner-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.32 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the second Se2- site, Se2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SePr5 square pyramids. In the third Se2- site, Se2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SePr5 square pyramids.
DOI: 10.17188/1206353
title: Materials Data on NaTh2F9 by Materials Project

description: NaTh2F9 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are two shorter (2.31 Å) and four longer (2.50 Å) Na–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.26–2.52 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms.
DOI: 10.17188/1206354
title: Materials Data on Pr2S3 by Materials Project

description: Pr2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to eight S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.90–3.13 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.23 Å. In the third Pr3+ site, Pr3+ is bonded to eight S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.88–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the third S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr5 square pyramids.
DOI: 10.17188/1206359
title: Materials Data on Ti3AlC by Materials Project

description: Ti3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Ti–Al bond lengths are 2.96 Å. Both Ti–C bond lengths are 2.09 Å. Al is bonded to twelve equivalent Ti atoms to form AlTi12 cuboctahedra that share corners with twelve equivalent AlTi12 cuboctahedra, faces with six equivalent AlTi12 cuboctahedra, and faces with eight equivalent CTi6 octahedra. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent CTi6 octahedra and faces with eight equivalent AlTi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1206360
title: Materials Data on SrBr2 by Materials Project

description: SrBr2 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.15–3.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.18 Å) and four longer (3.20 Å) Sr–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Sr2+ atoms to form a mixture of distorted edge and corner-sharing BrSr4 trigonal pyramids. In the second Br1- site, Br1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing BrSr4 tetrahedra. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sr2+ atoms. In the fourth Br1- site, Br1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing BrSr4 tetrahedra.
DOI: 10.17188/1206363
title: Materials Data on Y3Se4 by Materials Project

description: Y3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Y–Se bond distances ranging from 2.82–2.96 Å. In the second Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.86 Å) and four longer (2.88 Å) Y–Se bond lengths. In the third Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–Se bond distances ranging from 2.85–2.91 Å. In the fourth Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Y–Se bond distances ranging from 2.86–2.89 Å. In the fifth Y site, Y is bonded to six Se atoms to form edge-sharing YSe6 octahedra. There are four shorter (2.86 Å) and two longer (2.89 Å) Y–Se bond lengths. In the sixth Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Y–Se bond distances ranging from 2.85–2.90 Å. There are six inequivalent Se sites. In the first Se site, Se is bonded to five Y atoms to form SeY5 square pyramids that share corners with three equivalent SeY6 octahedra, corners with two equivalent SeY5 square pyramids, and edges with three equivalent SeY5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the second Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fourth Se site, Se is bonded to six Y atoms to form SeY6 octahedra that share corners with three equivalent SeY6 octahedra, corners with three equivalent SeY5 square pyramids, and an edgeedge with one SeY5 square pyramid. The corner-sharing octahedral tilt angles are 0°. In the fifth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixth Se site, Se is bonded to five Y atoms to form SeY5 square pyramids that share corners with three equivalent SeY5 square pyramids, an edgeedge with one SeY6 octahedra, and edges with three equivalent SeY5 square pyramids.
DOI: 10.17188/1206364
title: Materials Data on Si5P6O25 by Materials Project

description: Si5O(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Si–O bond lengths are 1.78 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.76 Å) and three longer (1.80 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.
DOI: 10.17188/1206365
title: Materials Data on Er2Se3 by Materials Project

description: Er2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.83–3.26 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.86 Å) and four longer (3.10 Å) Er–Se bond lengths. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.86–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Er3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeEr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Er3+ atoms. In the third Se2- site, Se2- is bonded to five Er3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeEr5 square pyramids.
DOI: 10.17188/1206366
title: Materials Data on NiGePd by Materials Project

description: PdNiGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pd is bonded in a 5-coordinate geometry to four equivalent Ni and five equivalent Ge atoms. All Pd–Ni bond lengths are 2.91 Å. There are one shorter (2.49 Å) and four longer (2.67 Å) Pd–Ge bond lengths. Ni is bonded to four equivalent Pd, four equivalent Ni, and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing NiNi4Ge4Pd4 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. All Ni–Ge bond lengths are 2.39 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Pd and four equivalent Ni atoms.
DOI: 10.17188/1206368
title: Materials Data on NdO3 by Materials Project

description: NdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.91 Å. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Nd atoms to form ONd4 tetrahedra that share corners with six equivalent ONd4O2 octahedra, corners with ten equivalent ONd4O3 pentagonal bipyramids, corners with six equivalent ONd4 tetrahedra, an edgeedge with one ONd4O2 octahedra, edges with three equivalent ONd4O3 pentagonal bipyramids, and edges with three equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–72°. In the second O site, O is bonded in a square co-planar geometry to four equivalent Nd atoms. In the third O site, O is bonded to four equivalent Nd and three O atoms to form distorted ONd4O3 pentagonal bipyramids that share corners with two equivalent ONd4O2 octahedra, corners with five equivalent ONd4O3 pentagonal bipyramids, corners with ten equivalent ONd4 tetrahedra, an edgeedge with one ONd4O2 octahedra, edges with five equivalent ONd4O3 pentagonal bipyramids, edges with three equivalent ONd4 tetrahedra, and faces with two equivalent ONd4O2 octahedra. The corner-sharing octahedral tilt angles are 85°. There is one shorter (1.85 Å) and two longer (1.89 Å) O–O bond length. In the fourth O site, O is bonded to four equivalent Nd and two equivalent O atoms to form ONd4O2 octahedra that share corners with four equivalent ONd4O3 pentagonal bipyramids, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4O2 octahedra, edges with two equivalent ONd4O3 pentagonal bipyramids, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4O3 pentagonal bipyramids.
DOI: 10.17188/1206369
title: Materials Data on PrFeSi2 by Materials Project

description: PrFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. There are two shorter (3.17 Å) and two longer (3.19 Å) Pr–Fe bond lengths. There are a spread of Pr–Si bond distances ranging from 3.11–3.22 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Si atoms. There are two shorter (2.26 Å) and two longer (2.31 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Fe, and one Si atom. The Si–Si bond length is 2.57 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. Both Si–Si bond lengths are 2.40 Å.
DOI: 10.17188/1206370
title: Materials Data on CuI by Materials Project

description: CuI is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.63 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Cu–I bond lengths. In the third Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.63 Å) Cu–I bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. All Cu–I bond lengths are 2.62 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the second I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the third I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the fourth I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra.
DOI: 10.17188/1206371
title: Materials Data on La2Te3 by Materials Project

description: La2Te3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight Te2- atoms to form a mixture of distorted corner, edge, and face-sharing LaTe8 hexagonal bipyramids. There are a spread of La–Te bond distances ranging from 3.23–3.50 Å. In the second La3+ site, La3+ is bonded to eight Te2- atoms to form a mixture of distorted corner, edge, and face-sharing LaTe8 hexagonal bipyramids. There are a spread of La–Te bond distances ranging from 3.25–3.44 Å. In the third La3+ site, La3+ is bonded to eight Te2- atoms to form a mixture of distorted corner, edge, and face-sharing LaTe8 hexagonal bipyramids. There are a spread of La–Te bond distances ranging from 3.26–3.47 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the second Te2- site, Te2- is bonded to five La3+ atoms to form a mixture of distorted corner, edge, and face-sharing TeLa5 square pyramids. In the third Te2- site, Te2- is bonded to five La3+ atoms to form a mixture of distorted corner, edge, and face-sharing TeLa5 square pyramids.
DOI: 10.17188/1206372
title: Materials Data on Ag2Se by Materials Project

description: Ag2Se crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.74–2.89 Å. Se2- is bonded to eight equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SeAg8 hexagonal bipyramids.
DOI: 10.17188/1206373
title: Materials Data on Nb4Cr2Si5 by Materials Project

description: Nb4Cr2Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to seven Si+2.40- atoms to form a mixture of distorted edge, face, and corner-sharing NbSi7 pentagonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.53–2.79 Å. In the second Nb2+ site, Nb2+ is bonded to seven Si+2.40- atoms to form a mixture of edge, face, and corner-sharing NbSi7 pentagonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.67–2.85 Å. Cr2+ is bonded in a 8-coordinate geometry to two equivalent Cr2+ and six Si+2.40- atoms. Both Cr–Cr bond lengths are 2.48 Å. There are a spread of Cr–Si bond distances ranging from 2.44–2.66 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to eight Nb2+ and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to five Nb2+, two equivalent Cr2+, and three equivalent Si+2.40- atoms. There are one shorter (2.64 Å) and two longer (2.80 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to five Nb2+, four equivalent Cr2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.78 Å.
DOI: 10.17188/1206374
title: Materials Data on LiP5 by Materials Project

description: LiP5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to six P+0.20- atoms to form distorted LiP6 pentagonal pyramids that share corners with two equivalent LiP6 pentagonal pyramids and corners with twelve PLiP3 tetrahedra. There are a spread of Li–P bond distances ranging from 2.57–2.90 Å. There are five inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded to one Li1+ and three P+0.20- atoms to form distorted PLiP3 tetrahedra that share corners with three equivalent LiP6 pentagonal pyramids and corners with ten PLiP3 tetrahedra. There are one shorter (2.26 Å) and two longer (2.27 Å) P–P bond lengths. In the second P+0.20- site, P+0.20- is bonded to one Li1+ and three P+0.20- atoms to form distorted PLiP3 tetrahedra that share corners with three equivalent LiP6 pentagonal pyramids and corners with seven PLiP3 tetrahedra. The P–P bond length is 2.25 Å. In the third P+0.20- site, P+0.20- is bonded to two equivalent Li1+ and two P+0.20- atoms to form distorted PLi2P2 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with nine PLiP3 tetrahedra, and an edgeedge with one PLiP3 tetrahedra. There are one shorter (2.20 Å) and one longer (2.21 Å) P–P bond lengths. In the fourth P+0.20- site, P+0.20- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three P+0.20- atoms. The P–P bond length is 2.25 Å. In the fifth P+0.20- site, P+0.20- is bonded to one Li1+ and three P+0.20- atoms to form PLiP3 tetrahedra that share corners with four equivalent LiP6 pentagonal pyramids, corners with six PLiP3 tetrahedra, and an edgeedge with one PLi2P2 tetrahedra.
DOI: 10.17188/1206375
title: Materials Data on SiO by Materials Project

description: SiO crystallizes in the hexagonal P6_422 space group. The structure is one-dimensional and consists of three SiO ribbons oriented in the (1, 0, 0) direction. Si is bonded in a water-like geometry to two equivalent O atoms. Both Si–O bond lengths are 1.66 Å. O is bonded in a distorted bent 120 degrees geometry to two equivalent Si atoms.
DOI: 10.17188/1206376
title: Materials Data on BAsO4 by Materials Project

description: BAsO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. All B–O bond lengths are 1.48 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. All As–O bond lengths are 1.72 Å. O2- is bonded in a bent 120 degrees geometry to one B3+ and one As5+ atom.
DOI: 10.17188/1206378
title: Materials Data on WO3 by Materials Project

description: WO3 crystallizes in the hexagonal P6_3cm 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 1.88–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.