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Title: Materials Data on K2CaH8(N3O)4 by Materials Project

Abstract

K2CaH8(N3O)4 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six N+0.33- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.87–3.03 Å. Both K–O bond lengths are 2.92 Å. Ca2+ is bonded in a 8-coordinate geometry to four equivalent N+0.33- and four equivalent O2- atoms. All Ca–N bond lengths are 2.70 Å. All Ca–O bond lengths are 2.45 Å. There are four inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two equivalent K1+, one N+0.33-, and one H1+ atom. The N–N bond length is 1.19 Å. The N–H bond length is 1.86 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Ca2+, and one N+0.33- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometrymore » to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted water-like geometry to one K1+, one Ca2+, and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707762
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; K2CaH8(N3O)4; Ca-H-K-N-O
OSTI Identifier:
1286462
DOI:
10.17188/1286462

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2CaH8(N3O)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286462.
Persson, Kristin, & Project, Materials. Materials Data on K2CaH8(N3O)4 by Materials Project. United States. doi:10.17188/1286462.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2CaH8(N3O)4 by Materials Project". United States. doi:10.17188/1286462. https://www.osti.gov/servlets/purl/1286462. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286462,
title = {Materials Data on K2CaH8(N3O)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2CaH8(N3O)4 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six N+0.33- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.87–3.03 Å. Both K–O bond lengths are 2.92 Å. Ca2+ is bonded in a 8-coordinate geometry to four equivalent N+0.33- and four equivalent O2- atoms. All Ca–N bond lengths are 2.70 Å. All Ca–O bond lengths are 2.45 Å. There are four inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two equivalent K1+, one N+0.33-, and one H1+ atom. The N–N bond length is 1.19 Å. The N–H bond length is 1.86 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Ca2+, and one N+0.33- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted water-like geometry to one K1+, one Ca2+, and two H1+ atoms.},
doi = {10.17188/1286462},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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