DOI: 10.17188/1690853
title: Materials Data on FeNi3(Mo3N)2 by Materials Project

description: FeNi3(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 one Fe, five Ni, and two equivalent N atoms. The Mo–Fe bond length is 2.71 Å. There are a spread of Mo–Ni bond distances ranging from 2.75–2.85 Å. Both Mo–N bond lengths are 2.09 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, four Ni, and two equivalent N atoms. There are one shorter (2.75 Å) and one longer (2.88 Å) Mo–Fe bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.74–2.79 Å. Both Mo–N bond lengths are 2.09 Å. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to one Fe, five Ni, and two N atoms. The Mo–Fe bond length is 2.78 Å. There are a spread of Mo–Ni bond distances ranging from 2.74–2.83 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, four Ni, and two N atoms. There are one shorter (2.69 Å) and one longer (2.86 Å) Mo–Fe bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.74–2.80 Å. Both Mo–N bond lengths are 2.09 Å. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, four Ni, and two N atoms. There are one shorter (2.69 Å) and one longer (2.78 Å) Mo–Fe bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.76–2.85 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the sixth Mo site, Mo is bonded in a bent 150 degrees geometry to one Fe, five Ni, and two N atoms. The Mo–Fe bond length is 2.86 Å. There are a spread of Mo–Ni bond distances ranging from 2.74–2.82 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Mo–N bond lengths. Fe is bonded to nine Mo and three Ni atoms to form FeNi3Mo9 cuboctahedra that share corners with two equivalent FeNi3Mo9 cuboctahedra, corners with thirteen NiNi3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent FeNi3Mo9 cuboctahedra, faces with eight NiNi3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are two shorter (2.47 Å) and one longer (2.48 Å) Fe–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Mo and three Ni atoms to form NiNi3Mo9 cuboctahedra that share corners with four equivalent FeNi3Mo9 cuboctahedra, corners with eleven NiNi3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with four equivalent FeNi3Mo9 cuboctahedra, faces with six NiNi3Mo9 cuboctahedra, and faces with four NMo6 octahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to nine Mo, one Fe, and two equivalent Ni atoms to form NiFeNi2Mo9 cuboctahedra that share corners with five equivalent FeNi3Mo9 cuboctahedra, corners with ten NiNi3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent FeNi3Mo9 cuboctahedra, faces with eight NiNi3Mo9 cuboctahedra, and faces with four NMo6 octahedra. In the third Ni site, Ni is bonded to nine Mo, two equivalent Fe, and one Ni atom to form NiFe2NiMo9 cuboctahedra that share corners with four equivalent FeNi3Mo9 cuboctahedra, corners with eleven NiNi3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent FeNi3Mo9 cuboctahedra, faces with eight NiNi3Mo9 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 FeNi3Mo9 cuboctahedra, edges with five NiNi3Mo9 cuboctahedra, faces with two equivalent FeNi3Mo9 cuboctahedra, and faces with six NiNi3Mo9 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 FeNi3Mo9 cuboctahedra, edges with four NiNi3Mo9 cuboctahedra, faces with two equivalent FeNi3Mo9 cuboctahedra, and faces with six NiNi3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.