Materials Data on Ta(MnB2)2 by Materials Project

Abstract

Ta(MnB2)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ta5+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. There are eight shorter (2.39 Å) and four longer (2.47 Å) Ta–B bond lengths. Mn+3.50+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mn–B bond distances ranging from 2.14–2.26 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ta5+, two equivalent Mn+3.50+, and three B3- atoms. There is two shorter (1.80 Å) and one longer (1.88 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ta5+, five equivalent Mn+3.50+, and two equivalent B3- atoms.