Materials Data on CaCeC2O6F by Materials Project
CaCe(CO3)2F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted edge-sharing CaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.40–2.91 Å. In the second Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted edge-sharing CaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.40–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.82 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.84 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, 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 2.50–2.66 Å. There are a spread of Ce–F bond distances ranging from 2.42–2.47 Å. In the second Ce3+ site, 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 2.51–2.65 Å. There are a spread of Ce–F bond distances ranging from 2.42–2.47 Å. In the third Ce3+ site, 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 2.52–2.61 Å. There are two shorter (2.42 Å) and one longer (2.49 Å) Ce–F bond lengths. 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 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ce3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Ce3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Ce3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce3+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce3+, and one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ce3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ce3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Ce3+ atoms.