Materials Data on Rb4H6C2O9 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1266377· OSTI ID:1266377

Rb4C2H6O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of Rb–H bond distances ranging from 2.96–3.12 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Rb–H bond lengths are 2.97 Å. There are a spread of Rb–O bond distances ranging from 2.94–3.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Rb–H bond lengths are 2.86 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two Rb1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one C4+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to four 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: 1266377
• Report Number(s): mp-542063
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-O-Rb
Rb4H6C2O9
crystal structure