Materials Data on Ce2Fe14B by Materials Project
Ce2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to sixteen Fe and one B atom. There are a spread of Ce–Fe bond distances ranging from 3.04–3.36 Å. The Ce–B bond length is 2.90 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Ce–Fe bond distances ranging from 3.00–3.21 Å. Both Ce–B bond lengths are 3.24 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Ce and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.65 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Ce and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.77 Å. In the third Fe site, Fe is bonded to three Ce and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.59 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Ce, seven Fe, and one B atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.08 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Ce, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.05 Å. In the sixth Fe site, Fe is bonded to four Ce and eight Fe atoms to form a mixture of face and corner-sharing FeCe4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to three Ce and six Fe atoms.