Materials Data on CeS2NO8 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1675461· OSTI ID:1675461

(Ce(SO4)2)2N2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two ammonia molecules and one Ce(SO4)2 framework. In the Ce(SO4)2 framework, Ce3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.84 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and one S6+ 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: 1675461
• Report Number(s): mp-1213833
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-N-O-S
CeS2NO8
crystal structure