Materials Data on Ce4Ga5Br2 by Materials Project

Abstract

Ce4Ga5Br2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Ga and three Br atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.40 Å. There are two shorter (3.07 Å) and one longer (3.08 Å) Ce–Br bond lengths. In the second Ce site, Ce is bonded in a 2-coordinate geometry to eight Ga and two equivalent Br atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.35 Å. Both Ce–Br bond lengths are 3.11 Å. In the third Ce site, Ce is bonded in a 1-coordinate geometry to ten Ga and one Br atom. There are a spread of Ce–Ga bond distances ranging from 3.14–3.52 Å. The Ce–Br bond length is 3.22 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.50 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. All Ga–Ga bond lengths are 2.51 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four Ce atoms. In the second Br site, Br is bonded to five Ce atoms to form edge-sharing BrCe5 square pyramids.