Materials Data on CeB4ClO8 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1734205· OSTI ID:1734205

CeB4O8Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ce is bonded in a 2-coordinate geometry to eight O and two equivalent Cl atoms. There are a spread of Ce–O bond distances ranging from 2.10–2.80 Å. There are one shorter (2.81 Å) and one longer (2.87 Å) Ce–Cl bond lengths. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one B atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. Cl is bonded in a bent 120 degrees geometry to two equivalent Ce atoms.

• 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: 1734205
• Report Number(s): mp-1193133
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Ce-Cl-O
CeB4ClO8
crystal structure