Materials Data on CeAsSe by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1277531· OSTI ID:1277531

CeAsSe is Matlockite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five Se2- atoms. There are two shorter (3.14 Å) and two longer (3.16 Å) Ce–As bond lengths. There are a spread of Ce–Se bond distances ranging from 2.98–3.12 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five Se2- atoms. There are two shorter (3.10 Å) and two longer (3.12 Å) Ce–As bond lengths. There are a spread of Ce–Se bond distances ranging from 2.96–3.10 Å. As1- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.67–3.09 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Ce3+ atoms to form a mixture of distorted corner and edge-sharing SeCe5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five 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: 1277531
• Report Number(s): mp-607004
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ce-Se
CeAsSe
crystal structure