Materials Data on Fe2B4Mo by Materials Project

Abstract

MoFe2B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. There are eight shorter (2.35 Å) and four longer (2.47 Å) Mo–B bond lengths. Fe2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.06–2.19 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Mo2+, two equivalent Fe2+, and three B+1.50- atoms. There is two shorter (1.79 Å) and one longer (1.87 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to two equivalent Mo2+, five equivalent Fe2+, and two equivalent B+1.50- atoms.