cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1197125
title: Materials Data on Na3TiP3NO9 by Materials Project

description: Na3TiP3NO9 crystallizes in the cubic P2_13 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 three shorter (2.58 Å) and three longer (2.61 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (2.36 Å) and three longer (2.50 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.37 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one NaO6 octahedra. There are three shorter (2.04 Å) and three longer (2.05 Å) Ti–O bond lengths. P5+ is bonded to one N3- and three O2- atoms to form PNO3 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with two equivalent PNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 42–64°. The P–N bond length is 1.74 Å. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent P5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom.
DOI: 10.17188/1197127
title: Materials Data on GdAl3(PbO4)2 by Materials Project

description: GdAl3(PbO4)2 is Esseneite-like structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form GdO8 hexagonal bipyramids that share edges with six equivalent AlO4 tetrahedra. There are two shorter (2.30 Å) and six longer (2.58 Å) Gd–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent GdO8 hexagonal bipyramids. All Al–O bond lengths are 1.76 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (3.16 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Gd3+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OGdPb3 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+, two equivalent Al3+, and one Pb2+ atom.
DOI: 10.17188/1197129
title: Materials Data on CeCu6 by Materials Project

description: CeCu6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to nineteen Cu atoms. There are a spread of Ce–Cu bond distances ranging from 2.87–3.36 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–3.00 Å. In the second Cu site, Cu is bonded to three equivalent Ce and nine Cu atoms to form a mixture of edge, face, and corner-sharing CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.68 Å. In the third Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Ce and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.06 Å. In the fourth Cu site, Cu is bonded to three equivalent Ce and nine Cu atoms to form a mixture of edge, face, and corner-sharing CuCe3Cu9 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.63 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Ce and eight Cu atoms.
DOI: 10.17188/1197130
title: Materials Data on CaGeAu by Materials Project

description: CaAuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.11–3.25 Å. There are a spread of Ca–Ge bond distances ranging from 3.13–3.36 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.23–3.36 Å. There are a spread of Ca–Ge bond distances ranging from 3.10–3.24 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.10–3.22 Å. There are a spread of Ca–Ge bond distances ranging from 3.24–3.36 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Ge atoms. There are a spread of Au–Ge bond distances ranging from 2.66–2.97 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three equivalent Ge atoms. The Au–Au bond length is 3.14 Å. There are two shorter (2.65 Å) and one longer (2.68 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Ge atoms. There are one shorter (2.62 Å) and two longer (2.65 Å) Au–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three Au, and one Ge atom. The Ge–Ge bond length is 2.73 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three equivalent Au, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Au atoms.
DOI: 10.17188/1197131
title: Materials Data on Tb2Ti3Ge4 by Materials Project

description: Tb2Ti3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.78 Å. In the second Ti site, Ti is bonded to six Ge atoms to form corner-sharing TiGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–Ge bond distances ranging from 2.73–2.87 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb, six Ti, and one Ge atom. The Ge–Ge bond length is 2.70 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Ti, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Ti, and one Ge atom.
DOI: 10.17188/1197132
title: Materials Data on K2In3CuSe6 by Materials Project

description: K2CuIn3Se6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.54 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.53 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Cu–Se bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. All In–Se bond lengths are 2.62 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.65 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.65 Å) In–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms.
DOI: 10.17188/1197133
title: Materials Data on Fe7C3 by Materials Project

description: Fe7C3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.97–2.04 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.93 Å) and two longer (1.98 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent C atoms. Both Fe–C bond lengths are 1.98 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.96 Å) and two longer (1.99 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 2.02–2.44 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to seven Fe atoms. In the second C site, C is bonded in a 6-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1197134
title: Materials Data on Sr2In4Pt3 by Materials Project

description: Sr2Pt3In4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to six Pt and ten In atoms. There are two shorter (3.35 Å) and four longer (3.56 Å) Sr–Pt bond lengths. There are a spread of Sr–In bond distances ranging from 3.59–3.81 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Pt and nine In atoms. All Sr–Pt bond lengths are 3.46 Å. There are six shorter (3.73 Å) and three longer (3.74 Å) Sr–In bond lengths. In the third Sr site, Sr is bonded in a 1-coordinate geometry to five Pt and eight In atoms. There are one shorter (2.99 Å) and four longer (3.25 Å) Sr–Pt bond lengths. There are a spread of Sr–In bond distances ranging from 3.39–3.44 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. There are a spread of Pt–In bond distances ranging from 2.69–2.85 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Sr and six In atoms. There are two shorter (2.74 Å) and four longer (2.96 Å) Pt–In bond lengths. In the third Pt site, Pt is bonded in a 9-coordinate geometry to four Sr and five In atoms. There are a spread of Pt–In bond distances ranging from 2.79–2.84 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to five Sr and four Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to four Sr and four Pt atoms. In the third In site, In is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Pt atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to four Sr and four Pt atoms.
DOI: 10.17188/1197135
title: Materials Data on Sc2V3Ge4 by Materials Project

description: Sc2V3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.69–2.88 Å. There are two inequivalent V sites. In the first V site, V is bonded to six Ge atoms to form distorted corner-sharing VGe6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–Ge bond distances ranging from 2.57–2.69 Å. In the second V site, V is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of V–Ge bond distances ranging from 2.49–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four V, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sc, six V, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four V, and one Ge atom. The Ge–Ge bond length is 2.66 Å.
DOI: 10.17188/1197136
title: Materials Data on AlAs by Materials Project

description: AlAs is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Al3+ is bonded to four equivalent As3- atoms to form corner-sharing AlAs4 tetrahedra. All Al–As bond lengths are 2.48 Å. As3- is bonded to four equivalent Al3+ atoms to form corner-sharing AsAl4 tetrahedra.
DOI: 10.17188/1197137
title: Materials Data on SiPbO3 by Materials Project

description: PbSiO3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.00 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.49 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.00 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pb2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom.
DOI: 10.17188/1197138
title: Materials Data on ZnSiPbO4 by Materials Project

description: ZnPbSiO4 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 to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.02 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.80 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are eight 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 3-coordinate geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one Si4+ atom.
DOI: 10.17188/1197139
title: Materials Data on Mg6Ni16Ge7 by Materials Project

description: Mg6Ni16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to eight Ni and four equivalent Ge atoms. There are four shorter (2.78 Å) and four longer (2.81 Å) Mg–Ni bond lengths. All Mg–Ge bond lengths are 2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Mg, six Ni, and four Ge atoms. There are three shorter (2.59 Å) and three longer (2.73 Å) Ni–Ni bond lengths. There are one shorter (2.37 Å) and three longer (2.55 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Mg, three equivalent Ni, and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.36 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Mg and eight Ni atoms to form a mixture of corner and face-sharing GeMg4Ni8 cuboctahedra. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1197140
title: Materials Data on CuGe5Pb3O14 by Materials Project

description: CuPb3Ge5O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent GeO4 tetrahedra and edges with two equivalent GeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.55 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–3.17 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.67 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one GeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.78–2.41 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.88–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pb2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, one Pb2+, and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded to one Cu2+, two Pb2+, and one Ge4+ atom to form distorted corner-sharing OCuGePb2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, one Pb2+, and two Ge4+ atoms.
DOI: 10.17188/1197141
title: Materials Data on P2O5 by Materials Project

description: P2O5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two P2O5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.