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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce8C8Cl5 by Materials Project

Ce8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ce+3.12+ sites. In the first Ce+3.12+ site, Ce+3.12+ is bonded in a 9-coordinate geometry to six C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.54–2.72 Å. There are two shorter (2.95 Å) and one longer (3.26 Å) Ce–Cl bond lengths. In the second Ce+3.12+ site, Ce+3.12+ is bonded to five C+2.50- and three Cl1- atoms to form a mixture of distorted face and corner-sharing CeC5Cl3 hexagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.34–2.67 Å. There are a spread of Ce–Cl bond distances ranging from 2.90–3.16 Å. In the third Ce+3.12+ site, Ce+3.12+ is bonded in a 1-coordinate geometry to five C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.89 Å. There are a spread of Ce–Cl bond distances ranging from 3.01–3.21 Å. In the fourth Ce+3.12+ site, Ce+3.12+ is bonded in a 2-coordinate geometry to four C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.62 Å. There are a spread of Ce–Cl bond distances ranging from 3.02–3.42 Å. There are four inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded to five Ce+3.12+ and one C+2.50- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.39 Å. In the second C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. In the third C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. The C–C bond length is 1.39 Å. In the fourth C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.12+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.12+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ce+3.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5C2Cl9 by Materials Project

Ce5C2Cl9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to one C3- and five Cl1- atoms. The Ce–C bond length is 2.37 Å. There are a spread of Ce–Cl bond distances ranging from 2.86–3.29 Å. In the second Ce3+ site, Ce3+ is bonded to two C3- and five Cl1- atoms to form distorted corner-sharing CeC2Cl5 pentagonal bipyramids. There are one shorter (2.43 Å) and one longer (2.50 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.94–3.13 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.93–3.49 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.90–3.37 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Ce–C bond length is 2.39 Å. There are a spread of Ce–Cl bond distances ranging from 2.77–3.28 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. The C–C bond length is 1.48 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ce3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ce3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal pyramidal geometry to four Ce3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Ce3+ atoms. In the tenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2C2Cl by Materials Project

Ce2C2Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce+3.50+ is bonded to five equivalent C3- and three equivalent Cl1- atoms to form a mixture of distorted face, edge, and corner-sharing CeC5Cl3 hexagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.29–2.71 Å. There are a spread of Ce–Cl bond distances ranging from 3.08–3.21 Å. C3- is bonded in a 6-coordinate geometry to five equivalent Ce+3.50+ and one C3- atom. The C–C bond length is 1.39 Å. Cl1- is bonded to six equivalent Ce+3.50+ atoms to form distorted edge-sharing ClCe6 octahedra.

36 MATERIALS SCIENCE↗