DOI: 10.17188/1693183
title: Materials Data on Ni15Mo17P12 by Materials Project

description: Mo17Ni15P12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to one Mo, five Ni, and four P atoms. The Mo–Mo bond length is 2.90 Å. There are a spread of Mo–Ni bond distances ranging from 2.61–2.76 Å. There are a spread of Mo–P bond distances ranging from 2.50–2.59 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to one Mo, six Ni, and four P atoms. The Mo–Mo bond length is 2.97 Å. There are a spread of Mo–Ni bond distances ranging from 2.64–2.80 Å. There are a spread of Mo–P bond distances ranging from 2.48–2.56 Å. In the third Mo site, Mo is bonded in a 1-coordinate geometry to five Ni and four P atoms. There are a spread of Mo–Ni bond distances ranging from 2.68–2.97 Å. There are a spread of Mo–P bond distances ranging from 2.41–2.62 Å. In the fourth 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 2.91–3.01 Å. There are a spread of Mo–Ni bond distances ranging from 2.65–2.95 Å. There are a spread of Mo–P bond distances ranging from 2.43–2.59 Å. In the fifth Mo site, Mo is bonded in a 9-coordinate geometry to five Ni and four P atoms. There are a spread of Mo–Ni bond distances ranging from 2.68–2.79 Å. There are a spread of Mo–P bond distances ranging from 2.42–2.62 Å. In the sixth Mo site, Mo is bonded in a 8-coordinate geometry to four Mo, five Ni, and four P atoms. There are a spread of Mo–Mo bond distances ranging from 2.84–2.95 Å. There are a spread of Mo–Ni bond distances ranging from 2.67–2.96 Å. There are a spread of Mo–P bond distances ranging from 2.46–2.61 Å. In the seventh Mo site, Mo is bonded in a 8-coordinate geometry to three Mo, four Ni, and four P atoms. The Mo–Mo bond length is 2.89 Å. There are a spread of Mo–Ni bond distances ranging from 2.63–2.76 Å. There are a spread of Mo–P bond distances ranging from 2.47–2.60 Å. In the eighth Mo site, Mo is bonded in a 12-coordinate geometry to five Ni and four P atoms. There are a spread of Mo–Ni bond distances ranging from 2.62–2.84 Å. There are a spread of Mo–P bond distances ranging from 2.43–2.58 Å. In the ninth Mo site, Mo is bonded in a distorted octahedral geometry to eight Mo and six P atoms. There are two shorter (2.56 Å) and four longer (2.65 Å) Mo–P bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to four Mo and two P atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 2-coordinate geometry to five Mo and two P atoms. There are one shorter (2.22 Å) and one longer (2.28 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 2-coordinate geometry to four Mo and two P atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four Mo and two P atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to six Mo and two P atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) Ni–P bond lengths. In the sixth 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 2.20–2.23 Å. In the seventh 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 2.20–2.22 Å. In the eighth Ni site, Ni is bonded in a 6-coordinate geometry to eight Mo and six P atoms. There are two shorter (2.50 Å) and four longer (2.63 Å) Ni–P bond lengths. There are six 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 9-coordinate geometry to five Mo and four Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six Mo and three Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to five Mo and four Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to six Mo and three Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to seven Mo and two Ni atoms.