Materials Data on Cs3ReO5 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1738523· OSTI ID:1738523

Cs3ReO5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.66 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.64 Å. In the third Cs1+ site, Cs1+ is bonded to five O2- atoms to form CsO5 square pyramids that share corners with five equivalent ReO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 2.91–3.12 Å. Re7+ is bonded to five O2- atoms to form distorted ReO5 trigonal bipyramids that share corners with five equivalent CsO5 square pyramids. There is one shorter (1.80 Å) and four longer (1.86 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ 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: 1738523
• Report Number(s): mp-1213725
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-O-Re
Cs3ReO5
crystal structure