Materials Data on Cs2AsH5O6 by Materials Project

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

DOI:https://doi.org/10.17188/1692776· OSTI ID:1692776

Cs2AsH5O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (3.11 Å) and one longer (3.13 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 2.98–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six H1+ and four O2- atoms. There are a spread of Cs–H bond distances ranging from 3.14–3.28 Å. There are a spread of Cs–O bond distances ranging from 3.18–3.32 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.80 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two equivalent Cs1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to three Cs1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to three Cs1+ 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: 1692776
• Report Number(s): mp-1204178
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cs-H-O
Cs2AsH5O6
crystal structure