Materials Data on Mn6Ni16As7 by Materials Project
Mn6Ni16As7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a 4-coordinate geometry to four equivalent Mn, eight Ni, and four equivalent As atoms. All Mn–Mn bond lengths are 3.01 Å. There are four shorter (2.64 Å) and four longer (2.90 Å) Mn–Ni bond lengths. All Mn–As bond lengths are 2.92 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Mn, six Ni, and four As atoms. There are three shorter (2.58 Å) and three longer (2.67 Å) Ni–Ni bond lengths. There are one shorter (2.31 Å) and three longer (2.50 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Mn, three equivalent Ni, and three equivalent As atoms. All Ni–As bond lengths are 2.31 Å. There are two inequivalent As sites. In the first As site, As is bonded to four equivalent Mn and eight Ni atoms to form a mixture of distorted face and corner-sharing AsMn4Ni8 cuboctahedra. In the second As site, As is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.