Materials Data on Fe3W10C3 by Materials Project

Abstract

W10Fe3C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to two equivalent W and two equivalent Fe atoms. Both W–W bond lengths are 2.61 Å. Both W–Fe bond lengths are 2.53 Å. In the second W site, W is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. The W–W bond length is 2.92 Å. Both W–C bond lengths are 2.12 Å. In the third W site, W is bonded to twelve W atoms to form WW12 cuboctahedra that share edges with six equivalent CFe2W4 octahedra and faces with two equivalent WW12 cuboctahedra. Fe is bonded in a distorted rectangular see-saw-like geometry to two equivalent W and two equivalent C atoms. Both Fe–C bond lengths are 2.11 Å. C is bonded to four equivalent W and two equivalent Fe atoms to form CFe2W4 octahedra that share corners with six equivalent CFe2W4 octahedra and edges with two equivalent WW12 cuboctahedra. The corner-sharing octahedra tilt angles range from 35–43°.