Materials Data on Mn2B4W by Materials Project

Abstract

WMn2B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. W2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing WB12 cuboctahedra. There are eight shorter (2.36 Å) and four longer (2.45 Å) W–B bond lengths. Mn2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are three shorter (2.13 Å) and four longer (2.22 Å) Mn–B bond lengths. 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 two equivalent W2+, 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 W2+, two equivalent Mn2+, and three B+1.50- atoms. The B–B bond length is 1.87 Å.