Materials Data on Fe13Mo9 by Materials Project

Abstract

Mo9Fe13 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to four Mo and twelve Fe atoms. There are three shorter (2.85 Å) and one longer (2.91 Å) Mo–Mo bond lengths. There are a spread of Mo–Fe bond distances ranging from 2.73–2.78 Å. In the second Mo site, Mo is bonded in a 1-coordinate geometry to seven Mo and eight Fe atoms. There are a spread of Mo–Mo bond distances ranging from 2.72–3.01 Å. There are a spread of Mo–Fe bond distances ranging from 2.59–2.83 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to four Mo and twelve Fe atoms. There are one shorter (2.68 Å) and one longer (2.83 Å) Mo–Mo bond lengths. There are a spread of Mo–Fe bond distances ranging from 2.65–2.85 Å. In the fourth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo and twelve Fe atoms. There are one shorter (2.86 Å) and two longer (2.91 Å) Mo–Mo bond lengths. There are a spread of Mo–Fe bond distances ranging from 2.71–2.83 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and ten Fe atoms. There are a spread of Mo–Mo bond distances ranging from 2.69–3.17 Å. There are a spread of Mo–Fe bond distances ranging from 2.66–2.84 Å. In the sixth Mo site, Mo is bonded in a 7-coordinate geometry to six Mo and six Fe atoms. There are a spread of Mo–Mo bond distances ranging from 2.47–2.99 Å. There are four shorter (2.58 Å) and two longer (2.61 Å) Mo–Fe bond lengths. In the seventh Mo site, Mo is bonded in a 7-coordinate geometry to eight Mo and six Fe atoms. The Mo–Mo bond length is 2.49 Å. There are a spread of Mo–Fe bond distances ranging from 2.60–2.64 Å. In the eighth Mo site, Mo is bonded in a 10-coordinate geometry to four Mo and ten Fe atoms. Both Mo–Mo bond lengths are 2.80 Å. There are a spread of Mo–Fe bond distances ranging from 2.71–2.78 Å. In the ninth Mo site, Mo is bonded in a 8-coordinate geometry to seven Mo and eight Fe atoms. The Mo–Mo bond length is 2.74 Å. There are a spread of Mo–Fe bond distances ranging from 2.65–2.75 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share corners with eleven FeFe5Mo7 cuboctahedra, edges with four equivalent FeFe6Mo6 cuboctahedra, and faces with eighteen FeFe5Mo7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.41 Å. In the second Fe site, Fe is bonded to seven Mo and five Fe atoms to form a mixture of corner, edge, and face-sharing FeFe5Mo7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.32–2.36 Å. In the third Fe site, Fe is bonded to six Mo and six Fe atoms to form a mixture of corner, edge, and face-sharing FeFe6Mo6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.24–2.45 Å. In the fourth Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share corners with fourteen FeFe5Mo7 cuboctahedra, edges with four FeFe6Mo6 cuboctahedra, and faces with seventeen FeFe5Mo7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.45 Å. In the fifth Fe site, Fe is bonded to seven Mo and five Fe atoms to form a mixture of corner, edge, and face-sharing FeFe5Mo7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.29–2.43 Å. In the sixth Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share corners with fourteen FeFe5Mo7 cuboctahedra, edges with six FeFe5Mo7 cuboctahedra, and faces with eighteen FeFe6Mo6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.37 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to seven Mo and five Fe atoms to form FeFe5Mo7 cuboctahedra that share corners with eleven FeFe6Mo6 cuboctahedra, edges with three equivalent FeFe5Mo7 cuboctahedra, and faces with fifteen FeFe6Mo6 cuboctahedra. In the eighth Fe site, Fe is bonded to six Mo and six Fe atoms to form a mixture of corner, edge, and face-sharing FeFe6Mo6 cuboctahedra. The Fe–Fe bond length is 2.39 Å. In the ninth Fe site, Fe is bonded to seven Mo and five Fe atoms to form a mixture of corner, edge, and face-sharing FeFe5Mo7 cuboctahedra. In the tenth Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share corners with fourteen FeFe5Mo7 cuboctahedra, edges with four FeFe6Mo6 cuboctahedra, and faces with eighteen FeFe6Mo6 cuboctahedra.