Materials Data on MnCrB2 by Materials Project

Abstract

(MnCr)B2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cr4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Cr–B bond distances ranging from 2.17–2.23 Å. Mn2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mn–B bond distances ranging from 2.16–2.25 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Cr4+, four equivalent Mn2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.79 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Cr4+, three equivalent Mn2+, and two equivalent B3- atoms.