Materials Data on CeMoClO4 by Materials Project

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

DOI:https://doi.org/10.17188/1697680· OSTI ID:1697680

CeMoO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.49 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.22 Å. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.49 Å. There are a spread of Ce–Cl bond distances ranging from 2.92–3.23 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.99 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Mo6+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Ce3+ 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: 1697680
• Report Number(s): mp-1196379
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Cl-Mo-O
CeMoClO4
crystal structure