Materials Data on Ce4C10O31 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1731991· OSTI ID:1731991

(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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1731991
• Report Number(s): mp-1228140
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Ce-O
Ce4C10O31
crystal structure