Materials Data on Fe4Mo2N by Materials Project
Mo2Fe4N crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.61–2.75 Å. Both Mo–N bond lengths are 2.08 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.62–2.73 Å. Both Mo–N bond lengths are 2.14 Å. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to six Fe and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.63–2.73 Å. Both Mo–N bond lengths are 2.08 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Mo and eight Fe atoms to form distorted FeFe8Mo4 cuboctahedra that share edges with six equivalent NFe2Mo4 octahedra and faces with six equivalent FeFe8Mo4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.31–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to four Mo and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to four Mo and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.58 Å. In the fourth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to six Fe and two equivalent N atoms. Both Fe–N bond lengths are 2.02 Å. N is bonded to four Mo and two equivalent Fe atoms to form NFe2Mo4 octahedra that share corners with six equivalent NFe2Mo4 octahedra and edges with six equivalent FeFe8Mo4 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–46°.