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

Abstract

KCa(NH2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to five N3- and eight H1+ atoms. There are a spread of K–N bond distances ranging from 2.99–3.19 Å. There are a spread of K–H bond distances ranging from 2.62–3.10 Å. Ca2+ is bonded to six N3- atoms to form distorted face-sharing CaN6 octahedra. There are a spread of Ca–N bond distances ranging from 2.44–2.67 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent K1+, two equivalent Ca2+, and two 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 K1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one K1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. Inmore » the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-720856
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; KCa(H2N)3; Ca-H-K-N
OSTI Identifier:
1287247
DOI:
https://doi.org/10.17188/1287247

Citation Formats

The Materials Project. Materials Data on KCa(H2N)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287247.
The Materials Project. Materials Data on KCa(H2N)3 by Materials Project. United States. doi:https://doi.org/10.17188/1287247
The Materials Project. 2020. "Materials Data on KCa(H2N)3 by Materials Project". United States. doi:https://doi.org/10.17188/1287247. https://www.osti.gov/servlets/purl/1287247. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287247,
title = {Materials Data on KCa(H2N)3 by Materials Project},
author = {The Materials Project},
abstractNote = {KCa(NH2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to five N3- and eight H1+ atoms. There are a spread of K–N bond distances ranging from 2.99–3.19 Å. There are a spread of K–H bond distances ranging from 2.62–3.10 Å. Ca2+ is bonded to six N3- atoms to form distorted face-sharing CaN6 octahedra. There are a spread of Ca–N bond distances ranging from 2.44–2.67 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent K1+, two equivalent Ca2+, and two 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 K1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one K1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1287247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}