Materials Data on Rb3H(SeO4)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1723636· OSTI ID:1723636

Rb3H(SeO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.12 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 2.99–3.58 Å. In the third 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 2.97–3.53 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.41 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.72 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one Se6+ 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: 1723636
• Report Number(s): mp-1219652
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-O-Rb-Se
Rb3H(SeO4)2
crystal structure