Materials Data on Ce5C2Br9 by Materials Project

Abstract

Ce5C2Br9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Ce–C bond lengths. There are a spread of Ce–Br bond distances ranging from 3.03–3.37 Å. In the second Ce3+ site, Ce3+ is bonded to one C3- and six Br1- atoms to form distorted corner-sharing CeCBr6 pentagonal bipyramids. The Ce–C bond length is 2.29 Å. There are a spread of Ce–Br bond distances ranging from 3.08–3.39 Å. In the third Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two C3- and seven Br1- atoms. There are one shorter (2.41 Å) and one longer (2.53 Å) Ce–C bond lengths. There are a spread of Ce–Br bond distances ranging from 2.91–3.32 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one C3- and seven Br1- atoms. The Ce–C bond length is 2.34 Å. There are a spread of Ce–Br bond distances ranging from 2.96–3.61 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. The C–C bond length is 1.45 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to three Ce3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ce3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms.