Materials Data on Ni7(Mo3P2)3 by Materials Project

Abstract

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.