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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NiMoP2 by Materials Project

NiMoP2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo4+ is bonded to six equivalent P3- atoms to form distorted MoP6 pentagonal pyramids that share corners with twelve equivalent NiP6 octahedra, edges with six equivalent MoP6 pentagonal pyramids, and faces with two equivalent NiP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Mo–P bond lengths are 2.47 Å. Ni2+ is bonded to six equivalent P3- atoms to form NiP6 octahedra that share corners with twelve equivalent MoP6 pentagonal pyramids, edges with six equivalent NiP6 octahedra, and faces with two equivalent MoP6 pentagonal pyramids. All Ni–P bond lengths are 2.31 Å. P3- is bonded in a 6-coordinate geometry to three equivalent Mo4+ and three equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6Mo2P3 by Materials Project

Mo2Ni6P3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mo is bonded in a 12-coordinate geometry to two equivalent Mo, nine Ni, and four P atoms. Both Mo–Mo bond lengths are 3.05 Å. There are a spread of Mo–Ni bond distances ranging from 2.74–3.07 Å. There are a spread of Mo–P bond distances ranging from 2.45–2.52 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Mo and three P atoms. There are one shorter (2.17 Å) and two longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded to four equivalent Mo and four P atoms to form distorted face-sharing NiMo4P4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.32 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted water-like geometry to four equivalent Mo and two equivalent P atoms. Both Ni–P bond lengths are 2.26 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to two equivalent Mo and five P atoms. There are one shorter (2.29 Å) and four longer (2.56 Å) Ni–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Mo and six Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Mo and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiMoP by Materials Project

NiMoP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mo2+ is bonded to five P3- atoms to form distorted MoP5 square pyramids that share corners with ten equivalent MoP5 square pyramids, corners with six equivalent NiP4 tetrahedra, edges with six equivalent MoP5 square pyramids, and edges with six equivalent NiP4 tetrahedra. There are one shorter (2.42 Å) and four longer (2.57 Å) Mo–P bond lengths. Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six equivalent MoP5 square pyramids, corners with ten equivalent NiP4 tetrahedra, edges with six equivalent MoP5 square pyramids, and edges with two equivalent NiP4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.38 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Mo2+ and six equivalent Ni1+ atoms. In the second P3- site, P3- is bonded in a distorted trigonal planar geometry to six equivalent Mo2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiMo2P by Materials Project

Mo2NiP crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two equivalent Ni, and four P atoms. Both Mo–Mo bond lengths are 2.76 Å. Both Mo–Ni bond lengths are 2.71 Å. There are a spread of Mo–P bond distances ranging from 2.45–2.57 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to three Mo, six Ni, and three P atoms. There are one shorter (2.66 Å) and two longer (2.77 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.75–2.94 Å. There are one shorter (2.60 Å) and two longer (2.62 Å) Mo–P bond lengths. In the third Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two Ni, and four P atoms. There are one shorter (2.93 Å) and one longer (2.94 Å) Mo–Mo bond lengths. There are one shorter (2.62 Å) and one longer (2.64 Å) Mo–Ni bond lengths. There are a spread of Mo–P bond distances ranging from 2.51–2.53 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two equivalent Ni, and four P atoms. Both Mo–Mo bond lengths are 2.75 Å. Both Mo–Ni bond lengths are 2.73 Å. There are a spread of Mo–P bond distances ranging from 2.45–2.58 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six Mo, four Ni, and four P atoms. The Mo–Mo bond length is 2.77 Å. There are a spread of Mo–Ni bond distances ranging from 2.67–2.74 Å. There are a spread of Mo–P bond distances ranging from 2.47–2.91 Å. In the sixth Mo site, Mo is bonded in a 12-coordinate geometry to three Mo, six Ni, and three P atoms. There are a spread of Mo–Ni bond distances ranging from 2.73–2.94 Å. There are two shorter (2.60 Å) and one longer (2.61 Å) Mo–P bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to seven Mo and two P atoms. There are one shorter (2.19 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 2-coordinate geometry to seven Mo and two P atoms. There are one shorter (2.20 Å) and one longer (2.27 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to seven Mo and two equivalent Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to seven Mo and two equivalent Ni atoms. In the third P site, P is bonded in a 2-coordinate geometry to eight Mo and two Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Mo2P by Materials Project

Mo2Ni3P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded in a 9-coordinate geometry to four equivalent Mo, nine equivalent Ni, and three equivalent P atoms. There are one shorter (2.75 Å) and three longer (2.90 Å) Mo–Mo bond lengths. There are three shorter (2.69 Å) and six longer (2.75 Å) Mo–Ni bond lengths. All Mo–P bond lengths are 2.79 Å. Ni is bonded to six equivalent Mo, four equivalent Ni, and two equivalent P atoms to form a mixture of distorted corner, edge, and face-sharing NiNi4Mo6P2 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.39 Å) Ni–Ni bond lengths. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 12-coordinate geometry to six equivalent Mo and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni7(Mo3P2)3 by Materials Project

Ni7(Mo3P2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to two Mo, five Ni, and four P atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.60–2.76 Å. There are a spread of Mo–P bond distances ranging from 2.50–2.58 Å. In the second Mo site, Mo is bonded in a 8-coordinate geometry to five Mo, four Ni, and four P atoms. There are a spread of Mo–Mo bond distances ranging from 2.90–3.00 Å. There are a spread of Mo–Ni bond distances ranging from 2.67–2.94 Å. There are a spread of Mo–P bond distances ranging from 2.44–2.58 Å. In the third Mo site, Mo is bonded in a 8-coordinate geometry to three Mo, four Ni, and four P atoms. There are one shorter (2.90 Å) and one longer (2.97 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.61–2.75 Å. There are a spread of Mo–P bond distances ranging from 2.47–2.60 Å. In the fourth Mo site, Mo is bonded in a 8-coordinate geometry to four Mo, five Ni, and four P atoms. Both Mo–Mo bond lengths are 2.83 Å. There are a spread of Mo–Ni bond distances ranging from 2.69–2.99 Å. There are a spread of Mo–P bond distances ranging from 2.46–2.59 Å. In the fifth Mo site, Mo is bonded in a distorted octahedral geometry to eight Mo and six P atoms. There are a spread of Mo–P bond distances ranging from 2.55–2.65 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Mo and three P atoms. There are a spread of Ni–P bond distances ranging from 2.19–2.22 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to five Mo and two P atoms. There are one shorter (2.21 Å) and one longer (2.26 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted linear geometry to six Mo and two equivalent P atoms. Both Ni–P bond lengths are 2.24 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four Mo and two P atoms. There are one shorter (2.21 Å) and one longer (2.26 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to six Mo and three Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Mo and three Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to seven Mo and two Ni atoms.

36 MATERIALS SCIENCE↗