Materials Data on Mn6Ni16P7 by Materials Project

Abstract

Mn6Ni16P7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a 4-coordinate geometry to eight Ni and four equivalent P atoms. There are four shorter (2.57 Å) and four longer (2.78 Å) Mn–Ni bond lengths. All Mn–P bond lengths are 2.82 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Mn, three equivalent Ni, and three equivalent P atoms. All Ni–Ni bond lengths are 2.51 Å. All Ni–P bond lengths are 2.24 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Mn, six Ni, and four P atoms. All Ni–Ni bond lengths are 2.56 Å. There are one shorter (2.22 Å) and three longer (2.43 Å) Ni–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to four equivalent Mn and eight Ni atoms to form a mixture of distorted face and corner-sharing PMn4Ni8 cuboctahedra. In the second P site, P is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.