Materials Data on CsReOF6 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269845· OSTI ID:1269845

CsReOF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one O2- and ten F1- atoms. The Cs–O bond length is 3.46 Å. There are a spread of Cs–F bond distances ranging from 3.13–3.62 Å. Re7+ is bonded in a pentagonal bipyramidal geometry to one O2- and six F1- atoms. The Re–O bond length is 1.71 Å. There are a spread of Re–F bond distances ranging from 1.93–1.96 Å. O2- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent 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: 1269845
• Report Number(s): mp-557451
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-F-O-Re
CsReOF6
crystal structure