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DOE OSTI2020

Materials Data on Ni(PO5)2 by Materials Project

Ni(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ni(PO5)2 sheet oriented in the (-1, 0, 2) direction. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.06 Å) Ni–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ni and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one P atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2Ni(PO5)2 by Materials Project

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

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DOE OSTI2020

Materials Data on Ti2Ni(PO5)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ti2Ni(PO5)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiTi2Ni(PO5)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaNi2(PO5)2 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2Ni(PO5)2 by Materials Project

V2Ni(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.34 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V4+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2Ni(PO5)2 by Materials Project

V2Ni(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one V2Ni(PO5)2 sheet oriented in the (1, 0, 0) direction. V4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.09 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.52 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni2BiB(PO5)2 by Materials Project

Ni2BBi(PO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ni2+ 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 2.05–2.23 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There is one shorter (1.48 Å) and three longer (1.49 Å) B–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ni2+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ni2+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗