Materials Data on BaCeC2O6F by Materials Project

Abstract

BaCe(CO3)2F crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.82–3.08 Å. The Ba–F bond length is 2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are six shorter (2.85 Å) and six longer (2.95 Å) Ba–O bond lengths. Ce3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ce–O bond distances ranging from 2.50–2.58 Å. There are one shorter (2.53 Å) and two longer (2.57 Å) Ce–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ce3+ atoms. In the second F1- site, F1- is bonded to one Ba2+ and three equivalent Ce3+ atoms to form distorted corner-sharing FBaCe3 tetrahedra.