Materials Data on Mn2B4Mo by Materials Project

Abstract

MoMn2B4 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 (2.45 Å) Mo–B bond lengths. Mn2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mn–B bond distances ranging from 2.13–2.22 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to two equivalent Mo2+, five equivalent Mn2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.80 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Mo2+, two equivalent Mn2+, and three B+1.50- atoms. The B–B bond length is 1.86 Å.