Materials Data on Cr2B2Ir by Materials Project

Abstract

Cr2IrB2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 4-coordinate geometry to five B atoms. There are a spread of Cr–B bond distances ranging from 2.13–2.60 Å. In the second Cr site, Cr is bonded in a 6-coordinate geometry to seven B atoms. There are a spread of Cr–B bond distances ranging from 2.15–2.57 Å. Ir is bonded in a 3-coordinate geometry to three B atoms. There are two shorter (2.13 Å) and one longer (2.30 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Cr, one Ir, and two B atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to six Cr, two equivalent Ir, and one B atom.