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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce(CO2)3 by Materials Project

Ce(CO2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.49–2.56 Å. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.27 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one C+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCO by Materials Project

CeOC crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to four equivalent C2- and four equivalent O2- atoms. There are a spread of Ce–C bond distances ranging from 2.64–2.73 Å. There are three shorter (2.36 Å) and one longer (2.38 Å) Ce–O bond lengths. C2- is bonded to four equivalent Ce4+ and one C2- atom to form distorted CCe4C trigonal bipyramids that share corners with ten equivalent OCe4 tetrahedra, corners with six equivalent CCe4C trigonal bipyramids, edges with three equivalent OCe4 tetrahedra, and edges with three equivalent CCe4C trigonal bipyramids. The C–C bond length is 1.29 Å. O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with six equivalent OCe4 tetrahedra, corners with ten equivalent CCe4C trigonal bipyramids, edges with three equivalent OCe4 tetrahedra, and edges with three equivalent CCe4C trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4C10O31 by Materials Project

(Ce2C5O14)4(O2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one oxygen molecule, one water molecule, and one Ce2C5O14 framework. In the Ce2C5O14 framework, there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.00–2.95 Å. In the second Ce site, Ce is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.00–3.09 Å. In the third Ce site, Ce is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.81 Å. In the fourth Ce site, Ce is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.82 Å. There are ten inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.26 Å. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.26 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ce and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ce and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ce and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ce and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Ce atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Ce atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ce and one C atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ce and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the thirteenth O site, O is bonded in a single-bond geometry to two Ce and one C atom. In the fourteenth O site, O is bonded in a single-bond geometry to two Ce and one C atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one O atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one O atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two Ce and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Ce and one C atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Ce and one C atom. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to two Ce and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Ce and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCO4 by Materials Project

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.

36 MATERIALS SCIENCE↗