DOI: 10.17188/1691370
title: Materials Data on Fe3Ni(Mo3N)2 by Materials Project

description: Fe3Ni(Mo3N)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Ni, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.73–2.85 Å. The Mo–Ni bond length is 2.75 Å. Both Mo–N bond lengths are 2.10 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Ni, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.73–2.87 Å. There are one shorter (2.78 Å) and one longer (2.82 Å) Mo–Ni bond lengths. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Ni, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.71–2.84 Å. The Mo–Ni bond length is 2.77 Å. Both Mo–N bond lengths are 2.10 Å. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Ni, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.74–2.86 Å. There are one shorter (2.75 Å) and one longer (2.84 Å) Mo–Ni bond lengths. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Ni, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.72–2.86 Å. There are one shorter (2.75 Å) and one longer (2.78 Å) Mo–Ni bond lengths. Both Mo–N bond lengths are 2.10 Å. In the sixth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Ni, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.73–2.85 Å. The Mo–Ni bond length is 2.84 Å. Both Mo–N bond lengths are 2.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Mo and three Fe atoms to form FeFe3Mo9 cuboctahedra that share corners with four equivalent NiFe3Mo9 cuboctahedra, corners with eleven FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with four equivalent NiFe3Mo9 cuboctahedra, faces with six FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are one shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to nine Mo, two equivalent Fe, and one Ni atom to form FeFe2NiMo9 cuboctahedra that share corners with five equivalent NiFe3Mo9 cuboctahedra, corners with ten FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, faces with eight FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. The Fe–Ni bond length is 2.50 Å. In the third Fe site, Fe is bonded to nine Mo, one Fe, and two equivalent Ni atoms to form FeFeNi2Mo9 cuboctahedra that share corners with four equivalent NiFe3Mo9 cuboctahedra, corners with eleven FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, faces with eight FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are one shorter (2.49 Å) and one longer (2.50 Å) Fe–Ni bond lengths. Ni is bonded to nine Mo and three Fe atoms to form NiFe3Mo9 cuboctahedra that share corners with two equivalent NiFe3Mo9 cuboctahedra, corners with thirteen FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, faces with eight FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one NiFe3Mo9 cuboctahedra, edges with five FeFe3Mo9 cuboctahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, and faces with six FeFe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, edges with two equivalent NiFe3Mo9 cuboctahedra, edges with four FeFe3Mo9 cuboctahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, and faces with six FeFe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.