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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NiP2 by Materials Project

NiP2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent P1- atoms to form NiP6 octahedra that share corners with twelve equivalent NiP6 octahedra and corners with six equivalent PNi3P tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ni–P bond lengths are 2.28 Å. P1- is bonded to three equivalent Ni2+ and one P1- atom to form distorted PNi3P tetrahedra that share corners with three equivalent NiP6 octahedra and corners with fifteen equivalent PNi3P tetrahedra. The corner-sharing octahedral tilt angles are 78°. The P–P bond length is 2.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(NiP2)2 by Materials Project

Ba(NiP2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to sixteen equivalent P1- atoms. There are eight shorter (3.30 Å) and eight longer (3.70 Å) Ba–P bond lengths. Ni1+ is bonded to four equivalent P1- atoms to form edge-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.23 Å. P1- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiP2 by Materials Project

NiP2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded in a square co-planar geometry to four equivalent P1- atoms. All Ni–P bond lengths are 2.21 Å. P1- is bonded to two equivalent Ni2+ and two equivalent P1- atoms to form distorted corner-sharing PNi2P2 tetrahedra. Both P–P bond lengths are 2.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9(NiP2)2 by Materials Project

Zr9(NiP2)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.79 Å. In the second Zr site, Zr is bonded in a distorted hexagonal planar geometry to two equivalent Ni and four equivalent P atoms. Both Zr–Ni bond lengths are 2.72 Å. There are two shorter (2.72 Å) and two longer (2.80 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a T-shaped geometry to one Ni and two equivalent P atoms. The Zr–Ni bond length is 2.70 Å. Both Zr–P bond lengths are 2.85 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Ni and four equivalent P atoms. Both Zr–Ni bond lengths are 2.85 Å. All Zr–P bond lengths are 2.75 Å. Ni is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to eight Zr and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(NiP2)2 by Materials Project

Ba(NiP2)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to sixteen P1- atoms. There are a spread of Ba–P bond distances ranging from 3.31–3.72 Å. Ni1+ is bonded to four P1- atoms to form edge-sharing NiP4 tetrahedra. There are two shorter (2.22 Å) and two longer (2.25 Å) Ni–P bond lengths. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni1+ atoms. In the second P1- site, P1- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(NiP2)2 by Materials Project

Sr(NiP2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent P1- atoms to form distorted SrP8 hexagonal bipyramids that share corners with sixteen equivalent NiP4 tetrahedra and edges with four equivalent SrP8 hexagonal bipyramids. There are four shorter (3.12 Å) and four longer (3.14 Å) Sr–P bond lengths. Ni1+ is bonded to four equivalent P1- atoms to form NiP4 tetrahedra that share corners with eight equivalent SrP8 hexagonal bipyramids and edges with two equivalent NiP4 tetrahedra. There are two shorter (2.21 Å) and two longer (2.22 Å) Ni–P bond lengths. P1- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ni1+, and two equivalent P1- atoms. There are one shorter (2.23 Å) and one longer (2.25 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiP2(H8O5)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 NiP2(H4O5)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 NiP2(PbO4)2 by Materials Project

Pb2Ni(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.16 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. All P–O bond lengths are 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 and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, two Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, two Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, two equivalent Pb2+, and one P5+ atom.

36 MATERIALS SCIENCE↗