Materials Data on NiMo2P by Materials Project

Abstract

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.