Materials Data on Fe(B2Mo)2 by Materials Project

Abstract

Fe(MoB2)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. There are a spread of Mo–B bond distances ranging from 2.36–2.48 Å. In the second Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. All Mo–B bond lengths are 2.27 Å. 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 2.09–2.45 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to three Mo2+, four equivalent Fe2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.78 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Mo2+, one Fe2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.83 Å. In the third 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. The B–B bond length is 1.84 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Mo2+ and three B+1.50- atoms.