Materials Data on RbB5(H2O3)4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1287319· OSTI ID:1287319

RbB5(HO3)4(H2)2 crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four RbB5(HO3)4 clusters. In each RbB5(HO3)4 cluster, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.17 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The B–H bond length is 1.19 Å. There is one shorter (1.34 Å) and one longer (1.46 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.28 Å) and one longer (1.32 Å) B–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one O2- atom. The O–O bond length is 1.24 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ 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: 1287319
• Report Number(s): mp-721194
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-H-O-Rb
RbB5(H2O3)4
crystal structure