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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VNi(PO4)2 by Materials Project

VNi(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of V–O bond distances ranging from 1.93–2.06 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ni–O bond distances ranging from 1.97–2.28 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, corners with three equivalent VO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three equivalent NiO6 octahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VNi(PO4)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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VNi by Materials Project

NiV crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six equivalent V and six Ni atoms to form VV6Ni6 cuboctahedra that share corners with twelve VV6Ni6 cuboctahedra, edges with twelve VV6Ni6 cuboctahedra, edges with twelve NiV6Ni6 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with twelve NiV6Ni6 cuboctahedra. All V–V bond lengths are 2.55 Å. All V–Ni bond lengths are 2.59 Å. In the second V site, V is bonded to ten equivalent V and six Ni atoms to form VV10Ni6 cuboctahedra that share corners with ten NiV6Ni6 cuboctahedra, corners with twelve VV6Ni6 cuboctahedra, edges with eight NiV6Ni6 cuboctahedra, edges with sixteen VV6Ni6 cuboctahedra, faces with sixteen equivalent VV10Ni6 cuboctahedra, and faces with eighteen NiV6Ni6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.55–5.10 Å. All V–Ni bond lengths are 2.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent V and six equivalent Ni atoms to form NiV6Ni6 cuboctahedra that share corners with twelve NiV6Ni6 cuboctahedra, edges with twelve equivalent VV6Ni6 cuboctahedra, edges with twelve NiV6Ni6 cuboctahedra, faces with six equivalent NiV6Ni6 cuboctahedra, and faces with twelve equivalent VV6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. In the second Ni site, Ni is bonded to six V and six equivalent Ni atoms to form NiV6Ni6 cuboctahedra that share corners with five equivalent VV10Ni6 cuboctahedra, corners with twelve NiV6Ni6 cuboctahedra, edges with ten VV6Ni6 cuboctahedra, edges with twelve NiV6Ni6 cuboctahedra, faces with six equivalent NiV6Ni6 cuboctahedra, and faces with fifteen VV6Ni6 cuboctahedra. All Ni–V bond lengths are 2.59 Å. All Ni–Ni bond lengths are 2.55 Å. In the third Ni site, Ni is bonded to six V and six equivalent Ni atoms to form NiV6Ni6 cuboctahedra that share corners with five equivalent VV10Ni6 cuboctahedra, corners with twelve NiV6Ni6 cuboctahedra, edges with ten VV6Ni6 cuboctahedra, edges with twelve NiV6Ni6 cuboctahedra, faces with six equivalent NiV6Ni6 cuboctahedra, and faces with fifteen VV6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗