Materials Data on Co2Re5B4 by Materials Project

Abstract

Re5Co2B4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Re sites. In the first Re site, Re is bonded in a 5-coordinate geometry to five B atoms. There are a spread of Re–B bond distances ranging from 2.31–2.40 Å. In the second Re site, Re is bonded in a 5-coordinate geometry to five B atoms. There are a spread of Re–B bond distances ranging from 2.32–2.38 Å. In the third Re site, Re is bonded in a 4-coordinate geometry to four equivalent B atoms. All Re–B bond lengths are 2.29 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a square co-planar geometry to four B atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Co–B bond lengths. In the second Co site, Co is bonded in a 4-coordinate geometry to four equivalent B atoms. All Co–B bond lengths are 2.30 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Re, two equivalent Co, and one B atom. The B–B bond length is 2.20 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Re, two equivalent Co, and one B atom. The B–B bond length is 1.87 Å. In the third B site, B is bonded in a 9-coordinate geometry to six Re, two equivalent Co, and one B atom. The B–B bond length is 1.84 Å.