DOI: 10.17188/1277936
title: Materials Data on Ba3Ce2C5O15F2 by Materials Project

description: Ba3Ce2(CO3)5F2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.64 Å) and two longer (2.95 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.84 Å. Both Ba–F bond lengths are 3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.22 Å. Both Ba–F bond lengths are 2.84 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to six O2- and three F1- atoms. There are three shorter (2.74 Å) and three longer (2.78 Å) Ba–O bond lengths. There are one shorter (2.85 Å) and two longer (3.11 Å) Ba–F bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.68–2.88 Å. The Ba–F bond length is 2.81 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eleven O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.67–3.23 Å. The Ba–F bond length is 2.66 Å. There are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.84 Å. In the second Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ce–O bond distances ranging from 2.40–2.81 Å. The Ce–F bond length is 2.43 Å. In the third Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ce–O bond distances ranging from 2.38–2.77 Å. The Ce–F bond length is 2.46 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.95 Å. There are ten inequivalent C4+ sites. In the first C4+ site, 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. In the second 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 third 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 fourth C4+ site, 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. 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- and one F1- atom. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. The C–F bond length is 2.34 Å. In the seventh 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 eighth C4+ site, 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. In the ninth C4+ site, 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. In the tenth 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. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ce3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.58 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.61 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ce3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ce3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.66 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one C4+, and one F1- atom. The O–F bond length is 2.68 Å. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.89 Å. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ce3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+, one C4+, and six O2- atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Ce3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one Ce3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one O2- atom.