Materials Data on Ce4C4Br3 by Materials Project

Abstract

Ce4C4Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded in a 8-coordinate geometry to five C+2.50- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.34–2.70 Å. There are a spread of Ce–Br bond distances ranging from 3.03–3.37 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded to three C+2.50- and four Br1- atoms to form distorted edge-sharing CeC3Br4 pentagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.30–2.62 Å. There are a spread of Ce–Br bond distances ranging from 2.90–3.28 Å. In the third Ce+3.25+ site, Ce+3.25+ is bonded in a 8-coordinate geometry to five C+2.50- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.40–2.69 Å. There are a spread of Ce–Br bond distances ranging from 3.04–3.19 Å. In the fourth Ce+3.25+ site, Ce+3.25+ is bonded in a 1-coordinate geometry to seven C+2.50- and two equivalent Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.33–3.04 Å. There are one shorter (3.04 Å) and one longer (3.33 Å) Ce–Br bond lengths. There are four inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.39 Å. In the second C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.38 Å. In the third C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. In the fourth C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce+3.25+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ce+3.25+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.25+ atoms.