Materials Data on CeMoBrO4 by Materials Project

Abstract

CeMoO4Br crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one CeMoO4Br sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.51 Å. There are one shorter (3.07 Å) and one longer (3.14 Å) Ce–Br bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.51 Å. There are one shorter (3.09 Å) and one longer (3.10 Å) Ce–Br bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–2.01 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce3+ and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce3+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ce3+ atoms.