cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207426
title: Materials Data on Sr(PrSe2)2 by Materials Project

description: Sr(PrSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent Se2- atoms to form distorted SrSe8 hexagonal bipyramids that share corners with eight equivalent PrSe8 hexagonal bipyramids, edges with four equivalent SrSe8 hexagonal bipyramids, and faces with eight equivalent PrSe8 hexagonal bipyramids. There are four shorter (3.10 Å) and four longer (3.28 Å) Sr–Se bond lengths. Pr3+ is bonded to eight equivalent Se2- atoms to form distorted PrSe8 hexagonal bipyramids that share corners with four equivalent SrSe8 hexagonal bipyramids, corners with four equivalent PrSe8 hexagonal bipyramids, edges with four equivalent PrSe8 hexagonal bipyramids, faces with four equivalent SrSe8 hexagonal bipyramids, and faces with four equivalent PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.24 Å. Se2- is bonded to two equivalent Sr2+ and four equivalent Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeSr2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.
DOI: 10.17188/1207427
title: Materials Data on RbFe2S3 by Materials Project

description: RbFe2S3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.86 Å. Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.18 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1207428
title: Materials Data on Li3ErBr6 by Materials Project

description: Li3ErBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent ErBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–Br bond distances ranging from 2.73–2.90 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent ErBr6 octahedra, corners with four equivalent LiBr6 octahedra, edges with two equivalent ErBr6 octahedra, and edges with four equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–Br bond distances ranging from 2.73–2.91 Å. Er3+ is bonded to six Br1- atoms to form ErBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.78 Å) and two longer (2.80 Å) Er–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom.
DOI: 10.17188/1207429
title: Materials Data on LiYSe2 by Materials Project

description: LiYSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent YSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent YSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.94 Å) Li–Se bond lengths. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent YSe6 octahedra, edges with four equivalent YSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.86 Å) Y–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Y bond lengths. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1207430
title: Materials Data on SrAl4O7 by Materials Project

description: SrAl4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1207431
title: Materials Data on In2HgTe4 by Materials Project

description: HgIn2Te4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Hg2+ is bonded to six Te2- atoms to form HgTe6 octahedra that share corners with two equivalent InTe6 octahedra, corners with four equivalent HgTe6 octahedra, and edges with eight InTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (3.08 Å) and two longer (3.09 Å) Hg–Te bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with two equivalent HgTe6 octahedra, corners with four equivalent InTe6 octahedra, edges with four equivalent HgTe6 octahedra, and edges with four equivalent InTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.89 Å) and four longer (3.08 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with four equivalent InTe6 octahedra, edges with four equivalent HgTe6 octahedra, and edges with four equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.92 Å) and four longer (3.09 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a square co-planar geometry to one Hg2+ and three In3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Hg2+ and three In3+ atoms to form a mixture of edge and corner-sharing TeIn3Hg2 square pyramids.
DOI: 10.17188/1207432
title: Materials Data on Zn2SiO4 by Materials Project

description: Zn2SiO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Zn–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight ZnO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom.
DOI: 10.17188/1207433
title: Materials Data on AgSe by Materials Project

description: AgSe is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ag2+ is bonded to four equivalent Se2- atoms to form corner-sharing AgSe4 tetrahedra. All Ag–Se bond lengths are 2.59 Å. Se2- is bonded to four equivalent Ag2+ atoms to form corner-sharing SeAg4 tetrahedra.
DOI: 10.17188/1207435
title: Materials Data on SrNb8O14 by Materials Project

description: SrNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four equivalent NbO5 square pyramids, edges with six NbO5 square pyramids, faces with four equivalent NbO6 octahedra, and faces with two equivalent NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.72–3.01 Å. There are three inequivalent Nb+3.25+ sites. In the first Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the second Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra, corners with six equivalent NbO5 square pyramids, an edgeedge with one SrO12 cuboctahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–45°. There are a spread of Nb–O bond distances ranging from 2.10–2.21 Å. In the third Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.06–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ and two equivalent Nb+3.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Nb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+ and three Nb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Nb+3.25+ atoms.
DOI: 10.17188/1207436
title: Materials Data on LiMgN by Materials Project

description: LiMgN is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent MgN4 tetrahedra, corners with twelve equivalent LiN4 tetrahedra, and edges with six equivalent MgN4 tetrahedra. All Li–N bond lengths are 2.17 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra, corners with twelve equivalent MgN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. All Mg–N bond lengths are 2.17 Å. N3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1207437
title: Materials Data on ScCo2Sn by Materials Project

description: Co2ScSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Sn atoms. All Sc–Co bond lengths are 2.69 Å. All Sc–Sn bond lengths are 3.11 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent Sn atoms. All Co–Sn bond lengths are 2.69 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Sc and eight equivalent Co atoms.
DOI: 10.17188/1207438
title: Materials Data on YCBr by Materials Project

description: YCBr crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to four equivalent C2- and four equivalent Br1- atoms. There are two shorter (2.47 Å) and two longer (2.54 Å) Y–C bond lengths. There are a spread of Y–Br bond distances ranging from 3.08–3.20 Å. C2- is bonded to four equivalent Y3+ and one Br1- atom to form a mixture of edge and corner-sharing CY4Br trigonal bipyramids. The C–Br bond length is 2.29 Å. Br1- is bonded in a 1-coordinate geometry to four equivalent Y3+ and one C2- atom.
DOI: 10.17188/1207440
title: Materials Data on AgAuS2 by Materials Project

description: AuAgS2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Au3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.31 Å. Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.62 Å. S2- is bonded to one Au3+, two equivalent Ag1+, and one S2- atom to form a mixture of edge and corner-sharing SAg2AuS tetrahedra. The S–S bond length is 2.13 Å.
DOI: 10.17188/1207441
title: Materials Data on Sm5AgS8 by Materials Project

description: Sm5AgS8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.13 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.81 Å) and four longer (3.03 Å) Sm–S bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.81 Å) and four longer (3.18 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Ag1+ atom.
DOI: 10.17188/1207442
title: Materials Data on Na4C2O5 by Materials Project

description: Na4C2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of edge and face-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.40 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.98 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.97 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted edge and face-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.52 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.31 Å. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom.
DOI: 10.17188/1207443
title: Materials Data on NdSiAg by Materials Project

description: NdAgSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent Si4- atoms to form a mixture of edge, face, and corner-sharing NdSi6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Nd–Si bond lengths are 3.24 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ag–Si bond lengths are 2.57 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Nd3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1207444
title: Materials Data on NaZnF3 by Materials Project

description: NaZnF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.81 Å. Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are two shorter (2.06 Å) and four longer (2.07 Å) Zn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Zn2+ atoms to form distorted corner-sharing FNa2Zn2 tetrahedra.
DOI: 10.17188/1207445
title: Materials Data on Na3(W2O3)2 by Materials Project

description: Na3(W2O3)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.83 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.62 Å. W+2.25+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent W+2.25+ atoms to form a mixture of distorted edge and corner-sharing ONa3W2 trigonal bipyramids. In the second O2- site, O2- is bonded to three Na1+ and two equivalent W+2.25+ atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the third O2- site, O2- is bonded to three Na1+ and two equivalent W+2.25+ atoms to form a mixture of edge, corner, and face-sharing ONa3W2 square pyramids.
DOI: 10.17188/1207446
title: Materials Data on K3AsS4 by Materials Project

description: K3AsS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.65 Å. In the second K1+ site, K1+ is bonded to seven S2- atoms to form distorted KS7 pentagonal bipyramids that share corners with two equivalent KS7 pentagonal bipyramids, corners with five equivalent AsS4 tetrahedra, edges with two equivalent KS7 pentagonal bipyramids, and an edgeedge with one AsS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.20–3.70 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with five equivalent KS7 pentagonal bipyramids and an edgeedge with one KS7 pentagonal bipyramid. There are a spread of As–S bond distances ranging from 2.19–2.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one As5+ atom. In the third S2- site, S2- is bonded to five K1+ and one As5+ atom to form edge-sharing SK5As octahedra.
DOI: 10.17188/1207447
title: Materials Data on GdSF by Materials Project

description: GdSF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. All Gd–S bond lengths are 2.86 Å. All Gd–F bond lengths are 2.50 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Gd3+ atoms. F1- is bonded to four equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing FGd4 tetrahedra.
DOI: 10.17188/1207448
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 is Low Tridymite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Al–O bond lengths are 1.73 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.75 Å) Al–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.54 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All P–O bond lengths are 1.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom.