Materials Data on RbHSO2 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1729449· OSTI ID:1729449

RbHSO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one RbHSO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Rb–H bond lengths are 3.04 Å. There are a spread of Rb–O bond distances ranging from 2.88–3.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.34 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+, one S2+, and one O2- atom. The H–S bond length is 2.11 Å. The H–O bond length is 1.01 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a distorted single-bond geometry to one H1+ atom. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+ and two H1+ 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: 1729449
• Report Number(s): mp-1189251
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-O-Rb-S
RbHSO2
crystal structure