Materials Data on CeCO4 by Materials Project

Abstract

CeCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.17–2.63 Å. In the second Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.64 Å. In the third Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.19–2.65 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ce4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ce4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ce4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ce4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce4+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Ce4+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce4+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ce4+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ce4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ce4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms.