cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205375
title: Materials Data on NdO2 by Materials Project

description: NdO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.72 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Nd atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to four equivalent Nd and one O atom. The O–O bond length is 1.51 Å.
DOI: 10.17188/1205376
title: Materials Data on LuBPd3 by Materials Project

description: LuPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Pd atoms to form LuPd12 cuboctahedra that share corners with twelve equivalent LuPd12 cuboctahedra, faces with six equivalent LuPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Lu–Pd bond lengths are 3.03 Å. Pd is bonded to four equivalent Lu and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing PdLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.14 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent LuPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1205377
title: Materials Data on Cl2O7 by Materials Project

description: O7Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four O7Cl2 clusters. there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both O–Cl bond lengths are 1.77 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. Cl is bonded to four O atoms to form corner-sharing ClO4 tetrahedra.
DOI: 10.17188/1205378
title: Materials Data on CeSi4Ni9 by Materials Project

description: CeNi9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.27 Å. There are three inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.45 Å) and two longer (2.50 Å) Ni–Si bond lengths. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.29–2.50 Å. In the third Ni+1.44+ site, Ni+1.44+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Ni–Si bond lengths are 2.31 Å. Si4- is bonded in a 12-coordinate geometry to two equivalent Ce3+, nine Ni+1.44+, and one Si4- atom. The Si–Si bond length is 2.68 Å.
DOI: 10.17188/1205379
title: Materials Data on LaBPt2 by Materials Project

description: LaPt2B crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. La3+ is bonded to eight equivalent Pt and four equivalent B3- atoms to form a mixture of edge, corner, and face-sharing LaB4Pt8 cuboctahedra. There are four shorter (3.15 Å) and four longer (3.16 Å) La–Pt bond lengths. All La–B bond lengths are 3.09 Å. Pt is bonded in a distorted bent 120 degrees geometry to four equivalent La3+ and two equivalent B3- atoms. Both Pt–B bond lengths are 2.14 Å. B3- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Pt atoms.
DOI: 10.17188/1205380
title: Materials Data on Ag2S by Materials Project

description: Ag2S crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.82 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Ag–S bond lengths. S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.
DOI: 10.17188/1205381
title: Materials Data on La3(VN3)2 by Materials Project

description: La3V2N6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All La–N bond lengths are 2.62 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.58–2.78 Å. V+4.50+ is bonded to five N3- atoms to form corner-sharing VN5 square pyramids. There is one shorter (1.81 Å) and four longer (1.98 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ and two equivalent V+4.50+ atoms to form a mixture of distorted edge, face, and corner-sharing NLa4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five equivalent La3+ and one V+4.50+ atom.
DOI: 10.17188/1205382
title: Materials Data on Sc3InN by Materials Project

description: Sc3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Sc–In bond lengths are 3.16 Å. Both Sc–N bond lengths are 2.24 Å. In is bonded to twelve equivalent Sc atoms to form InSc12 cuboctahedra that share corners with twelve equivalent InSc12 cuboctahedra, faces with six equivalent InSc12 cuboctahedra, and faces with eight equivalent NSc6 octahedra. N is bonded to six equivalent Sc atoms to form NSc6 octahedra that share corners with six equivalent NSc6 octahedra and faces with eight equivalent InSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1205383
title: Materials Data on Dy3InN by Materials Project

description: Dy3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Dy–In bond lengths are 3.41 Å. Both Dy–N bond lengths are 2.41 Å. In is bonded to twelve equivalent Dy atoms to form InDy12 cuboctahedra that share corners with twelve equivalent InDy12 cuboctahedra, faces with six equivalent InDy12 cuboctahedra, and faces with eight equivalent NDy6 octahedra. N is bonded to six equivalent Dy atoms to form NDy6 octahedra that share corners with six equivalent NDy6 octahedra and faces with eight equivalent InDy12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1205384
title: Materials Data on Ho3InN by Materials Project

description: Ho3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Ho–In bond lengths are 3.39 Å. Both Ho–N bond lengths are 2.39 Å. In is bonded to twelve equivalent Ho atoms to form InHo12 cuboctahedra that share corners with twelve equivalent InHo12 cuboctahedra, faces with six equivalent InHo12 cuboctahedra, and faces with eight equivalent NHo6 octahedra. N is bonded to six equivalent Ho atoms to form NHo6 octahedra that share corners with six equivalent NHo6 octahedra and faces with eight equivalent InHo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1205385
title: Materials Data on Er3InN by Materials Project

description: Er3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Er–In bond lengths are 3.37 Å. Both Er–N bond lengths are 2.38 Å. In is bonded to twelve equivalent Er atoms to form InEr12 cuboctahedra that share corners with twelve equivalent InEr12 cuboctahedra, faces with six equivalent InEr12 cuboctahedra, and faces with eight equivalent NEr6 octahedra. N is bonded to six equivalent Er atoms to form NEr6 octahedra that share corners with six equivalent NEr6 octahedra and faces with eight equivalent InEr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1205386
title: Materials Data on Ba(AlGe)2 by Materials Project

description: BaAl2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Ge atoms. All Ba–Ge bond lengths are 3.51 Å. Al is bonded to four equivalent Ge atoms to form a mixture of corner and edge-sharing AlGe4 tetrahedra. All Al–Ge bond lengths are 2.62 Å. Ge is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Al atoms.
DOI: 10.17188/1205387
title: Materials Data on Np(SiRu)2 by Materials Project

description: NpRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np3+ is bonded to eight equivalent Si4- atoms to form NpSi8 hexagonal bipyramids that share corners with sixteen equivalent RuSi4 tetrahedra, edges with four equivalent NpSi8 hexagonal bipyramids, edges with eight equivalent RuSi4 tetrahedra, and faces with four equivalent NpSi8 hexagonal bipyramids. All Np–Si bond lengths are 3.15 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form RuSi4 tetrahedra that share corners with eight equivalent NpSi8 hexagonal bipyramids, corners with four equivalent RuSi4 tetrahedra, edges with four equivalent NpSi8 hexagonal bipyramids, and edges with four equivalent RuSi4 tetrahedra. All Ru–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Np3+, four equivalent Ru+2.50+, and one Si4- atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1205388
title: Materials Data on Rb4(BS)9 by Materials Project

description: Rb4(BS)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Rb–S bond distances ranging from 3.56–3.99 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.76 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S+1.44- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.55 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.81 Å. There are nine inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.76–1.87 Å. In the second B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.77–1.86 Å. In the third B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.77–1.86 Å. In the fourth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.86 Å. In the fifth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the sixth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.86 Å. In the seventh B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the eighth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the ninth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. There are nine inequivalent S+1.44- sites. In the first S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to two Rb1+ and two B1+ atoms. In the second S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to five Rb1+ and one B1+ atom. In the third S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to five Rb1+ and one B1+ atom. In the fourth S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to five Rb1+ and one B1+ atom. In the fifth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Rb1+ and two B1+ atoms. In the sixth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to two Rb1+ and two B1+ atoms. In the seventh S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Rb1+ and two B1+ atoms. In the eighth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Rb1+ and two B1+ atoms. In the ninth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Rb1+ and two B1+ atoms.
DOI: 10.17188/1205389
title: Materials Data on Y(PO3)3 by Materials Project

description: Y(PO3)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.25–2.31 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.29 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–39°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–38°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one Y3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom.
DOI: 10.17188/1205390
title: Materials Data on B6H10N by Materials Project

description: (BH)6NH4 crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of eight ammonium molecules and forty-eight boranediylradical molecules.
DOI: 10.17188/1205391
title: Materials Data on Sc2(SeO3)3 by Materials Project

description: Sc2(SeO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted face-sharing ScO6 octahedra. There are three shorter (2.04 Å) and three longer (2.22 Å) Sc–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.76 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Se4+ atom.
DOI: 10.17188/1205392
title: Materials Data on LiUN2 by Materials Project

description: LiUN2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.23 Å. U5+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing UN6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are four shorter (2.23 Å) and two longer (2.33 Å) U–N bond lengths. N3- is bonded to two equivalent Li1+ and three equivalent U5+ atoms to form a mixture of distorted edge and corner-sharing NLi2U3 square pyramids.
DOI: 10.17188/1205393
title: Materials Data on Nd(ClO4)3 by Materials Project

description: Nd(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.48 Å) and three longer (2.56 Å) Nd–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1205394
title: Materials Data on P2Pb4O9 by Materials Project

description: Pb4P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.30–2.80 Å. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with four PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.27–2.77 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 2.29–2.97 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.17 Å. 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 two equivalent PbO5 square pyramids. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom.
DOI: 10.17188/1205395
title: Materials Data on P2Pb8O13 by Materials Project

description: Pb8P2O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first 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 2.24–2.98 Å. In the second 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 2.23–3.12 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are two shorter (2.24 Å) and one longer (2.40 Å) Pb–O bond lengths. In the fourth 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 2.20–2.75 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.76 Å. In the sixth Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra.