Materials Data on FeMo6Rh3N2 by Materials Project

Abstract

Mo6FeRh3N2 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 bent 150 degrees geometry to one Fe, five Rh, and two equivalent N atoms. The Mo–Fe bond length is 2.83 Å. There are a spread of Mo–Rh bond distances ranging from 2.77–2.92 Å. Both Mo–N bond lengths are 2.13 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, four Rh, and two equivalent N atoms. There are one shorter (2.74 Å) and one longer (2.94 Å) Mo–Fe bond lengths. There are a spread of Mo–Rh bond distances ranging from 2.73–2.89 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to one Fe, five Rh, and two N atoms. The Mo–Fe bond length is 2.73 Å. There are a spread of Mo–Rh bond distances ranging from 2.79–2.96 Å. Both Mo–N bond lengths are 2.13 Å. In the fourth Mo site, Mo is bonded in a bent 150 degrees geometry to two equivalent Fe, four Rh, and two N atoms. There are one shorter (2.81 Å) and one longer (2.86 Å) Mo–Fe bond lengths. There are a spread of Mo–Rh bond distances ranging from 2.77–2.82 Å. There are one shorter (2.12 Å) and one longer (2.15 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, four Rh, and two N atoms. There are one shorter (2.75 Å) and one longer (2.80 Å) Mo–Fe bond lengths. There are a spread of Mo–Rh bond distances ranging from 2.80–2.91 Å. Both Mo–N bond lengths are 2.14 Å. In the sixth Mo site, Mo is bonded in a bent 150 degrees geometry to one Fe, five Rh, and two N atoms. The Mo–Fe bond length is 2.89 Å. There are a spread of Mo–Rh bond distances ranging from 2.76–2.98 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Mo–N bond lengths. Fe is bonded to nine Mo and three Rh atoms to form distorted FeMo9Rh3 cuboctahedra that share corners with two equivalent FeMo9Rh3 cuboctahedra, corners with four equivalent RhMo9Rh3 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent FeMo9Rh3 cuboctahedra, faces with four equivalent RhMo9Rh3 cuboctahedra, and faces with four NMo6 octahedra. There are one shorter (2.49 Å) and two longer (2.50 Å) Fe–Rh bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to nine Mo and three Rh atoms to form RhMo9Rh3 cuboctahedra that share corners with two equivalent RhMo9Rh3 cuboctahedra, corners with four equivalent FeMo9Rh3 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent RhMo9Rh3 cuboctahedra, faces with four equivalent FeMo9Rh3 cuboctahedra, and faces with four NMo6 octahedra. All Rh–Rh bond lengths are 2.60 Å. In the second Rh site, Rh is bonded in a 1-coordinate geometry to nine Mo, one Fe, and two equivalent Rh atoms. In the third Rh site, Rh is bonded in a 2-coordinate geometry to nine Mo, two equivalent Fe, and one Rh atom. 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 FeMo9Rh3 cuboctahedra, edges with two equivalent RhMo9Rh3 cuboctahedra, faces with two equivalent FeMo9Rh3 cuboctahedra, and faces with two equivalent RhMo9Rh3 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–26°. In the second 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 RhMo9Rh3 cuboctahedra, edges with two equivalent FeMo9Rh3 cuboctahedra, faces with two equivalent FeMo9Rh3 cuboctahedra, and faces with two equivalent RhMo9Rh3 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–26°.