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Title: Materials Data on RbH4CN3 by Materials Project

Abstract

RbCN3H4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two RbCN3H4 sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Rb–N bond lengths are 3.14 Å. Both Rb–H bond lengths are 2.95 Å. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.39 Å) C–N bond length. 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 equivalent 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 Rb1+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

Authors:
Publication Date:
Other Number(s):
mp-1201627
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; RbH4CN3; C-H-N-Rb
OSTI Identifier:
1736409
DOI:
https://doi.org/10.17188/1736409

Citation Formats

The Materials Project. Materials Data on RbH4CN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1736409.
The Materials Project. Materials Data on RbH4CN3 by Materials Project. United States. doi:https://doi.org/10.17188/1736409
The Materials Project. 2020. "Materials Data on RbH4CN3 by Materials Project". United States. doi:https://doi.org/10.17188/1736409. https://www.osti.gov/servlets/purl/1736409. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1736409,
title = {Materials Data on RbH4CN3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbCN3H4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two RbCN3H4 sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Rb–N bond lengths are 3.14 Å. Both Rb–H bond lengths are 2.95 Å. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.39 Å) C–N bond length. 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 equivalent 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 Rb1+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1736409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}