Materials Data on CsH3CN2O by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1737042· OSTI ID:1737042

CsCN2H3O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and three equivalent O2- atoms. There are one shorter (3.06 Å) and one longer (3.10 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.02–3.14 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a water-like geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one C4+ 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: 1737042
• Report Number(s): mp-1194650
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cs-H-N-O
CsH3CN2O
crystal structure