Materials Data on Rb2H8O5 by Materials Project

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

DOI:https://doi.org/10.17188/1290717· OSTI ID:1290717

Rb2H8O5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.87 Å) and one longer (3.02 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.91–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.07 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four H1+ and five O2- atoms. There are a spread of Rb–H bond distances ranging from 2.83–2.93 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.23 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.87 Å) and one longer (3.04 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.91–3.49 Å. There are sixteen 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.34 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.06 Å) and one longer (1.52 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the eleventh 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 twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two Rb1+ and two O2- atoms. There is one shorter (1.06 Å) and one longer (1.50 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two 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: 1290717
• Report Number(s): mp-757144
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-O-Rb
Rb2H8O5
crystal structure