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.