Materials Data on Rb4H4C3O10 by Materials Project

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

DOI:https://doi.org/10.17188/1309846· OSTI ID:1309846

Rb4C3H4O10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (3.05 Å) and one longer (3.10 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.93–3.17 Å. There are two inequivalent C4+ sites. In the first C4+ site, 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. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.37 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Rb1+ and one C4+ 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: 1309846
• Report Number(s): mp-863420
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-O-Rb
Rb4H4C3O10
crystal structure