Materials Data on CeCO3F by Materials Project

Abstract

CeCO3F crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are four shorter (2.58 Å) and two longer (2.61 Å) Ce–O bond lengths. There are two shorter (2.41 Å) and one longer (2.44 Å) Ce–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one C4+ atom. In the second 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 in a distorted trigonal planar geometry to three equivalent Ce3+ atoms.