Materials Data on RbVH4(OF2)2 by Materials Project

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

DOI:https://doi.org/10.17188/1288228· OSTI ID:1288228

RbVH4(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. Both Rb–O bond lengths are 3.14 Å. There are a spread of Rb–F bond distances ranging from 2.88–3.23 Å. V3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both V–O bond lengths are 2.10 Å. All V–F bond lengths are 1.95 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.57 Å. O2- is bonded in a distorted water-like geometry to one Rb1+, one V3+, and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one V3+, and one H1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V3+, and one H1+ 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: 1288228
• Report Number(s): mp-744347
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-H-O-Rb-V
RbVH4(OF2)2
crystal structure