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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
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
LiNi2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, 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 2.00–2.08 Å. In the second Ni4+ site, 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 1.97–2.07 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. 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 corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom.
Fe3Ni2Cu(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (1.93 Å) and three longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (1.94 Å) and three longer (2.07 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (1.93 Å) and three longer (2.07 Å) Fe–O bond lengths. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one CuO6 octahedra. There are three shorter (2.13 Å) and three longer (2.15 Å) Ni–O bond lengths. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and faces with two FeO6 octahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Ni–O bond lengths. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (1.94 Å) and three longer (2.07 Å) Cu–O bond lengths. 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 CuO6 octahedra, corners with two NiO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two NiO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.
MnNi(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.23 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.00 Å) Mn–O bond length. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are three shorter (2.15 Å) and three longer (2.16 Å) Mn–O bond lengths. There are three inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are three shorter (2.00 Å) and three longer (2.10 Å) Ni–O bond lengths. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.05 Å) Ni–O bond lengths. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are three shorter (1.98 Å) and three longer (2.07 Å) Ni–O bond lengths. 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 MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom.
SrNi(PO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrNi(PO4)2 sheet oriented in the (0, 1, 0) direction. Sr2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–2.21 Å. Ni4+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Ni–O bond distances ranging from 1.20–2.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.61–1.92 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.05–2.22 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one P5+ atom. 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 distorted water-like geometry to one Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ni4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni4+ and one P5+ atom.
CaNi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.49 Å) and six longer (2.50 Å) Ca–O bond lengths. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ni–O bond distances ranging from 2.00–2.21 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. All P–O bond lengths are 1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni4+ and one O2- atom. The O–O bond length is 1.28 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni4+, and one P5+ atom.
Li2Ni(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.64 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with five PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.05–2.16 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one NiO6 octahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one NiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.48 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.04–2.10 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.00–2.24 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 three NiO6 octahedra, corners with two equivalent LiO5 square pyramids, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.54 Å) and two longer (1.56 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 three NiO6 octahedra, a cornercorner with one LiO5 square pyramid, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one LiO5 square pyramid, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Ni4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni4+, and one P5+ atom.
Mn2Fe3Ni(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one NiO6 octahedra. There are three shorter (2.16 Å) and three longer (2.19 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.20 Å) Mn–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are three shorter (1.95 Å) and three longer (2.11 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.09 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.11 Å) Fe–O bond lengths. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are three shorter (2.00 Å) and three longer (2.09 Å) Ni–O bond lengths. 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 MnO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There is two shorter (1.52 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 a cornercorner with one MnO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–50°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.50+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.50+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.50+, one Ni4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.50+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.
NiBPO6 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.13 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of B–O bond distances ranging from 1.44–1.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom.
MnNi(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 1.97–2.17 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 a cornercorner with one MnO6 octahedra, corners with three equivalent NiO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of P–O bond distances ranging from 1.51–1.59 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, corners with three equivalent MnO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Ni4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom.
Ni3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.99–2.21 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.02–2.12 Å. In the fourth Ni4+ site, Ni4+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.92–2.09 Å. In the fifth Ni4+ site, Ni4+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.92–2.08 Å. In the sixth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.99–2.21 Å. In the seventh Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.97–2.19 Å. In the eighth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.02–2.11 Å. In the ninth Ni4+ site, Ni4+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.92–2.09 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–44°. There is one shorter (1.53 Å) and three longer (1.54 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 three NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and corners with two NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–53°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. 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 distorted T-shaped geometry to two 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 150 degrees geometry to one Ni4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ni4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Ni4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
LiNi(PO3)5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.64 Å. Ni4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.93–2.62 Å. There are five 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 1.50–1.63 Å. In the second 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 1.51–1.61 Å. In the third 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 1.50–1.62 Å. In the fourth 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 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted 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 Ni4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom.
MnNiZnP2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four ZnO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Mn–O bond distances ranging from 1.78–2.13 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four ZnO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent ZnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent ZnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Zn–O bond distances ranging from 2.08–2.46 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Zn–O bond distances ranging from 2.08–2.49 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, corners with three equivalent MnO6 octahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of P–O bond distances ranging from 1.51–1.56 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, corners with three equivalent MnO6 octahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of P–O bond distances ranging from 1.51–1.56 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, corners with four ZnO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with four ZnO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Ni4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Ni4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Zn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Mn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Mn2+ and one P5+ atom.
NiP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ni–O bond distances ranging from 2.01–2.18 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ni–O bond distances ranging from 1.94–2.08 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ni–O bond distances ranging from 1.94–2.11 Å. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ni–O bond distances ranging from 1.96–2.11 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–46°. 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 three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. 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 bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted 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 one Ni4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in an L-shaped geometry to one Ni4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in an L-shaped geometry to one Ni4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom.