Materials Data on RbH3CN2O by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1683465· OSTI ID:1683465

RbCN2H3O crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two RbCN2H3O sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent O2- atoms. There are one shorter (3.08 Å) and one longer (3.09 Å) Rb–N bond lengths. There are one shorter (2.95 Å) and one longer (2.97 Å) Rb–O bond lengths. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Rb1+, 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 one N3- atom. O2- is bonded in a single-bond geometry to two equivalent Rb1+ 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: 1683465
• Report Number(s): mp-1195275
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-N-O-Rb
RbH3CN2O
crystal structure