Materials Data on CsH2SNO3 by Materials Project

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

DOI:https://doi.org/10.17188/1675585· OSTI ID:1675585

CsNH2SO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.39 Å. There are a spread of Cs–O bond distances ranging from 3.16–3.52 Å. N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one S2- 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: 1675585
• Report Number(s): mp-1197853
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-H-N-O-S
CsH2SNO3
crystal structure