cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750280
title: Materials Data on CsGd2Cu3Se5 by Materials Project

description: CsGd2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.53–3.67 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share a cornercorner with one GdSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent GdSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Gd–Se bond distances ranging from 2.86–2.96 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent GdSe6 octahedra. There are two shorter (2.38 Å) and two longer (2.84 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent GdSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent GdSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Cu–Se bond distances ranging from 2.51–2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded to one Cs1+, three equivalent Gd3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsGd3Cu2 octahedra. The corner-sharing octahedral tilt angles are 53°.
DOI: 10.17188/1750281
title: Materials Data on Li9Cr19O48 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750282
title: Materials Data on Li12FeNi3P4(CO7)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750283
title: Materials Data on Mn(CO3)2 by Materials Project

description: MnO2(CO2)2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight carbon dioxide molecules and four manganese hydroxide (mn(oh)2) molecules.
DOI: 10.17188/1750284
title: Materials Data on Co3(OF2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750285
title: Materials Data on Eu(ZnSb)2 by Materials Project

description: EuZn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent Sb3- atoms to form EuSb6 octahedra that share corners with twelve equivalent ZnSb4 tetrahedra, edges with six equivalent EuSb6 octahedra, and edges with six equivalent ZnSb4 tetrahedra. All Eu–Sb bond lengths are 3.29 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with six equivalent EuSb6 octahedra, corners with six equivalent ZnSb4 tetrahedra, edges with three equivalent EuSb6 octahedra, and edges with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are three shorter (2.74 Å) and one longer (2.81 Å) Zn–Sb bond lengths. Sb3- is bonded to three equivalent Eu2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbEu3Zn4 pentagonal bipyramids.
DOI: 10.17188/1750286
title: Materials Data on K5Yb(MoO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750287
title: Materials Data on CrGaO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750288
title: Materials Data on Cs2HgBiF6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750289
title: Materials Data on Al6B5O18 by Materials Project

description: Al6B5O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Al is bonded to six O atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one B atom. In the second O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one B atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one B atom.
DOI: 10.17188/1750290
title: Materials Data on CsErP2O7 by Materials Project

description: CsErP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.67 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.21–2.27 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 three equivalent ErO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ErO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–48°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Er3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Er3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Er3+, and one P5+ atom.
DOI: 10.17188/1750291
title: Materials Data on Li4Co3CuO8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750292
title: Materials Data on Li2V(OF)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750293
title: Materials Data on Rb3Ge7HO20 by Materials Project

description: (Rb3Ge7O19)2H2O2 crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three water molecules and one Rb3Ge7O19 framework. In the Rb3Ge7O19 framework, Rb is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 3.10–3.30 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. In the second Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.84 Å) and three longer (2.04 Å) Ge–O bond length. In the third Ge site, Ge is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ge–O bond distances ranging from 1.80–2.07 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Rb atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Rb atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb and two Ge atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Rb and two Ge atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb and two Ge atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Ge atoms.
DOI: 10.17188/1750294
title: Materials Data on CaSbPd2 by Materials Project

description: CaPd2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaPd2Sb ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Pd atoms. Both Ca–Pd bond lengths are 2.44 Å. Pd is bonded in a linear geometry to one Ca and one Sb atom. The Pd–Sb bond length is 2.52 Å. Sb is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1750295
title: Materials Data on Mg5Ag by Materials Project

description: Mg5Ag crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ag atoms to form distorted MgMg9Ag3 cuboctahedra that share corners with nine equivalent MgMg9Ag3 cuboctahedra, corners with nine equivalent AgMg12 cuboctahedra, edges with eighteen MgMg9Ag3 cuboctahedra, faces with three equivalent AgMg12 cuboctahedra, and faces with seventeen MgMg9Ag3 cuboctahedra. There are six shorter (3.09 Å) and three longer (3.11 Å) Mg–Mg bond lengths. All Mg–Ag bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ag atoms to form distorted MgMg10Ag2 cuboctahedra that share corners with eighteen equivalent MgMg10Ag2 cuboctahedra, edges with four equivalent AgMg12 cuboctahedra, edges with fourteen MgMg9Ag3 cuboctahedra, faces with four equivalent AgMg12 cuboctahedra, and faces with sixteen MgMg9Ag3 cuboctahedra. There are two shorter (3.02 Å) and four longer (3.16 Å) Mg–Mg bond lengths. Both Mg–Ag bond lengths are 3.04 Å. Ag is bonded to twelve Mg atoms to form AgMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Ag3 cuboctahedra, edges with six equivalent AgMg12 cuboctahedra, edges with twelve equivalent MgMg10Ag2 cuboctahedra, faces with two equivalent AgMg12 cuboctahedra, and faces with eighteen MgMg9Ag3 cuboctahedra.
DOI: 10.17188/1750296
title: Materials Data on Hg2Mo2O7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750297
title: Materials Data on Y3Ge13Os4 by Materials Project

description: Y3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Y–Os bond lengths are 3.22 Å. There are eight shorter (3.21 Å) and four longer (3.25 Å) Y–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ge atoms. All Os–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 3.02 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1750298
title: Materials Data on NaCd(RhO2)4 by Materials Project

description: NaCd(RhO2)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.66 Å. There are four inequivalent Rh+3.25+ sites. In the first Rh+3.25+ site, Rh+3.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Rh–O bond distances ranging from 2.04–2.11 Å. In the second Rh+3.25+ site, Rh+3.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Rh–O bond distances ranging from 2.06–2.10 Å. In the third Rh+3.25+ site, Rh+3.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Rh–O bond distances ranging from 2.03–2.11 Å. In the fourth Rh+3.25+ site, Rh+3.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Rh–O bond distances ranging from 2.04–2.11 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.41–2.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Rh+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Rh+3.25+ and two equivalent Cd2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Rh+3.25+, and one Cd2+ atom. In the fourth O2- site, O2- is bonded to one Na1+, three Rh+3.25+, and one Cd2+ atom to form distorted ONaCdRh3 trigonal bipyramids that share corners with four ONa2Rh3 square pyramids, corners with two equivalent ONaCdRh3 trigonal bipyramids, and edges with three equivalent ONa2Rh3 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Rh+3.25+ atoms to form distorted ONa2Rh3 square pyramids that share corners with two equivalent ONaCdRh3 trigonal bipyramids, edges with four equivalent ONa2Rh3 square pyramids, and edges with three equivalent ONaCdRh3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three equivalent Rh+3.25+ and two equivalent Cd2+ atoms to form distorted OCd2Rh3 square pyramids that share corners with two equivalent ONaCdRh3 trigonal bipyramids and edges with four equivalent OCd2Rh3 square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Rh+3.25+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1750299
title: Materials Data on Li9V3P8O29 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750300
title: Materials Data on LiCuRu2(RhO4)2 by Materials Project

description: LiRu2Cu(RhO4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent RuO6 octahedra and corners with six equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are two shorter (1.97 Å) and two longer (2.06 Å) Li–O bond lengths. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent RuO6 octahedra, and edges with four equivalent RhO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.01–2.08 Å. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent RhO6 octahedra, and edges with four equivalent RuO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.06–2.09 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent RuO6 octahedra and corners with six equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are two shorter (2.02 Å) and two longer (2.14 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ru4+, one Rh3+, and one Cu1+ atom to form distorted OCuRu2Rh tetrahedra that share corners with three OCuRu2Rh tetrahedra, corners with four equivalent OLiRuRh2 trigonal pyramids, and edges with three OCuRu2Rh tetrahedra. In the second O2- site, O2- is bonded to one Ru4+, two equivalent Rh3+, and one Cu1+ atom to form distorted OCuRuRh2 tetrahedra that share corners with three OCuRu2Rh tetrahedra, corners with five equivalent OLiRuRh2 trigonal pyramids, and edges with three OCuRu2Rh tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ru4+, and one Rh3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, one Ru4+, and two equivalent Rh3+ atoms to form distorted OLiRuRh2 trigonal pyramids that share corners with nine OCuRu2Rh tetrahedra, a cornercorner with one OLiRuRh2 trigonal pyramid, and an edgeedge with one OLiRuRh2 trigonal pyramid.
DOI: 10.17188/1750301
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve Si atoms. Both Mg–Mg bond lengths are 2.78 Å. There are a spread of Mg–Si bond distances ranging from 2.88–2.96 Å. In the second Mg site, Mg is bonded to four Mg and eight Si atoms to form a mixture of distorted corner and face-sharing MgMg4Si8 cuboctahedra. There are two shorter (2.78 Å) and two longer (3.00 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.83–2.98 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and ten Si atoms. Both Mg–Mg bond lengths are 2.78 Å. There are a spread of Mg–Si bond distances ranging from 2.84–2.97 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and ten Si atoms. Both Mg–Mg bond lengths are 2.78 Å. There are a spread of Mg–Si bond distances ranging from 2.84–2.96 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.78 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.63–2.83 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.78 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.78 Å. In the fifth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are two shorter (2.78 Å) and one longer (2.89 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are two shorter (2.78 Å) and one longer (2.88 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. Both Si–Si bond lengths are 2.78 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. Both Si–Si bond lengths are 2.78 Å.
DOI: 10.17188/1750302
title: Materials Data on Y10W2O21 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750304
title: Materials Data on TiP2NO8 by Materials Project

description: ((TiO)P2O7)2N2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two ammonia molecules and one (TiO)P2O7 sheet oriented in the (0, 0, 1) direction. In the (TiO)P2O7 sheet, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.01 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 four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–36°. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–35°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ti3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ti3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.