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Title: Materials Data on RbCa(H2N)3 by Materials Project

Abstract

RbCa(NH2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four equivalent N3- and ten H1+ atoms. There are two shorter (3.06 Å) and two longer (3.20 Å) Rb–N bond lengths. There are a spread of Rb–H bond distances ranging from 2.96–3.30 Å. Ca2+ is bonded to six N3- atoms to form distorted face-sharing CaN6 octahedra. There are four shorter (2.49 Å) and two longer (2.57 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Rb1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one N3- atom. In the third H1+ site, H1+ is bondedmore » in a single-bond geometry to one Rb1+ and one N3- atom.« less

Publication Date:
Other Number(s):
mp-696329
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; RbCa(H2N)3; Ca-H-N-Rb
OSTI Identifier:
1284989
DOI:
https://doi.org/10.17188/1284989

Citation Formats

The Materials Project. Materials Data on RbCa(H2N)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284989.
The Materials Project. Materials Data on RbCa(H2N)3 by Materials Project. United States. doi:https://doi.org/10.17188/1284989
The Materials Project. 2020. "Materials Data on RbCa(H2N)3 by Materials Project". United States. doi:https://doi.org/10.17188/1284989. https://www.osti.gov/servlets/purl/1284989. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1284989,
title = {Materials Data on RbCa(H2N)3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbCa(NH2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four equivalent N3- and ten H1+ atoms. There are two shorter (3.06 Å) and two longer (3.20 Å) Rb–N bond lengths. There are a spread of Rb–H bond distances ranging from 2.96–3.30 Å. Ca2+ is bonded to six N3- atoms to form distorted face-sharing CaN6 octahedra. There are four shorter (2.49 Å) and two longer (2.57 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Rb1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N3- atom.},
doi = {10.17188/1284989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}