cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206121
title: Materials Data on Mo3(PO4)4 by Materials Project

description: Mo3(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.97–2.09 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.01–2.19 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 MoO6 octahedra and corners with two equivalent MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with three equivalent MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mo4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom.
DOI: 10.17188/1206125
title: Materials Data on LaMnSi2 by Materials Project

description: LaMnSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to four equivalent Mn and ten Si atoms. There are two shorter (3.29 Å) and two longer (3.35 Å) La–Mn bond lengths. There are a spread of La–Si bond distances ranging from 3.12–3.23 Å. Mn is bonded to four equivalent La and four equivalent Si atoms to form a mixture of distorted edge and face-sharing MnLa4Si4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.42 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Mn, and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. Both Si–Si bond lengths are 2.39 Å.
DOI: 10.17188/1206127
title: Materials Data on Li2ZrN2 by Materials Project

description: Li2ZrN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with six equivalent ZrN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three equivalent ZrN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–57°. There are three shorter (2.09 Å) and one longer (2.17 Å) Li–N bond lengths. Zr4+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent ZrN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Zr–N bond lengths are 2.27 Å. N3- is bonded to four equivalent Li1+ and three equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing NLi4Zr3 pentagonal bipyramids.
DOI: 10.17188/1206128
title: Materials Data on USeO by Materials Project

description: UOSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to five equivalent Se2- and four equivalent O2- atoms. There are four shorter (3.03 Å) and one longer (3.16 Å) U–Se bond lengths. All U–O bond lengths are 2.34 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent U4+ atoms. O2- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.
DOI: 10.17188/1206129
title: Materials Data on Er(SiPd)2 by Materials Project

description: ErPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Si atoms. All Er–Pd bond lengths are 3.24 Å. All Er–Si bond lengths are 3.15 Å. Pd is bonded to four equivalent Er and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing PdEr4Si4 tetrahedra. All Pd–Si bond lengths are 2.46 Å. Si is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Pd, and one Si atom. The Si–Si bond length is 2.31 Å.
DOI: 10.17188/1206130
title: Materials Data on EuPO4 by Materials Project

description: EuPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.45–2.83 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Eu3+ and one P5+ atom.
DOI: 10.17188/1206131
title: Materials Data on TlS by Materials Project

description: TlS is I4/mcm structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent S1- atoms. All Tl–S bond lengths are 3.43 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent S1- atoms to form distorted edge-sharing TlS4 tetrahedra. All Tl–S bond lengths are 2.60 Å. S1- is bonded in a distorted L-shaped geometry to six Tl1+ atoms.
DOI: 10.17188/1206132
title: Materials Data on La3RuO7 by Materials Project

description: La3RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of La–O bond distances ranging from 2.34–2.60 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.78 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ru–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru5+ atom.
DOI: 10.17188/1206133
title: Materials Data on ThB2Ru3 by Materials Project

description: ThRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to two equivalent Th, twelve equivalent Ru, and six equivalent B atoms. Both Th–Th bond lengths are 3.08 Å. All Th–Ru bond lengths are 3.18 Å. All Th–B bond lengths are 3.21 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Th and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Th and six equivalent Ru atoms.
DOI: 10.17188/1206134
title: Materials Data on HgSO4 by Materials Project

description: HgSO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Hg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.27–3.04 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom.
DOI: 10.17188/1206135
title: Materials Data on LaF3 by Materials Project

description: LaF3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve F1- atoms to form LaF12 cuboctahedra that share corners with four equivalent LaF12 cuboctahedra, corners with eight equivalent FLa4F8 cuboctahedra, corners with sixteen equivalent FLa4F4 tetrahedra, edges with eight equivalent LaF12 cuboctahedra, edges with eight equivalent FLa4F4 tetrahedra, faces with four equivalent LaF12 cuboctahedra, and faces with six equivalent FLa4F8 cuboctahedra. There are eight shorter (2.56 Å) and four longer (2.75 Å) La–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent La3+ and four equivalent F1- atoms to form distorted FLa4F4 tetrahedra that share corners with eight equivalent LaF12 cuboctahedra, corners with eight equivalent FLa4F8 cuboctahedra, corners with eight equivalent FLa4F4 tetrahedra, edges with four equivalent LaF12 cuboctahedra, edges with four equivalent FLa4F8 cuboctahedra, edges with twelve equivalent FLa4F4 tetrahedra, and faces with six equivalent FLa4F4 tetrahedra. All F–F bond lengths are 2.56 Å. In the second F1- site, F1- is bonded to four equivalent La3+ and eight equivalent F1- atoms to form distorted FLa4F8 cuboctahedra that share corners with four equivalent FLa4F8 cuboctahedra, corners with eight equivalent LaF12 cuboctahedra, corners with sixteen equivalent FLa4F4 tetrahedra, edges with eight equivalent FLa4F8 cuboctahedra, edges with eight equivalent FLa4F4 tetrahedra, faces with four equivalent FLa4F8 cuboctahedra, and faces with six equivalent LaF12 cuboctahedra.
DOI: 10.17188/1206137
title: Materials Data on Ta2NiO6 by Materials Project

description: NiTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent NiO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ta–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.10 Å) and four longer (2.11 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Ni2+ atom.
DOI: 10.17188/1206138
title: Materials Data on Sr4Re2NiO12 by Materials Project

description: Sr4Re2NiO12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven SrO12 cuboctahedra, a faceface with one NiO6 octahedra, and faces with three equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Sr–O bond distances ranging from 2.68–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with seven SrO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four equivalent ReO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent NiO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.85 Å) and three longer (1.95 Å) Re–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Re7+, and one Ni2+ atom.
DOI: 10.17188/1206139
title: Materials Data on Ba3Ta2NiO9 by Materials Project

description: Ba3NiTa2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with five equivalent TaO6 octahedra. There are nine shorter (2.91 Å) and three longer (2.95 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NiO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (2.90 Å) and six longer (2.91 Å) Ba–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent NiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.95 Å) and three longer (2.10 Å) Ta–O bond lengths. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Ni–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ta5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1206140
title: Materials Data on Re2NiO8 by Materials Project

description: Ni(ReO4)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Ni(ReO4)2 sheet oriented in the (0, 0, 1) direction. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent ReO4 tetrahedra. All Ni–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Re7+ and one Ni2+ atom.
DOI: 10.17188/1206141
title: Materials Data on Re2Ni(H2O3)4 (SG: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: 10.17188/1206156
title: Materials Data on NiP2O7 by Materials Project

description: NiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.15 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 NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–40°. There is three shorter (1.52 Å) and one longer (1.62 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ni4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom.
DOI: 10.17188/1206162
title: Materials Data on Ni(PO3)4 by Materials Project

description: Ni(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.10 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 a cornercorner with one NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1206164
title: Materials Data on LiNi(PO3)4 by Materials Project

description: LiNi(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.61 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.08 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 NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom.