Materials Data on CrB4 by Materials Project

Abstract

CrB4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cr6+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.05–2.25 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 three equivalent Cr6+ and five B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–2.14 Å. In the second B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to three equivalent Cr6+ and four equivalent B+1.50- atoms.