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Title: Materials Data on CaHN by Materials Project

Abstract

CaNH crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to five equivalent N3- and five equivalent H1+ atoms. There are one shorter (2.30 Å) and four longer (2.57 Å) Ca–N bond lengths. There are one shorter (2.36 Å) and four longer (2.55 Å) Ca–H bond lengths. N3- is bonded in a distorted single-bond geometry to five equivalent Ca2+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to five equivalent Ca2+ and one N3- atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-34932
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; CaHN; Ca-H-N
OSTI Identifier:
1206908
DOI:
10.17188/1206908

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaHN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206908.
Persson, Kristin, & Project, Materials. Materials Data on CaHN by Materials Project. United States. doi:10.17188/1206908.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaHN by Materials Project". United States. doi:10.17188/1206908. https://www.osti.gov/servlets/purl/1206908. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1206908,
title = {Materials Data on CaHN by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaNH crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to five equivalent N3- and five equivalent H1+ atoms. There are one shorter (2.30 Å) and four longer (2.57 Å) Ca–N bond lengths. There are one shorter (2.36 Å) and four longer (2.55 Å) Ca–H bond lengths. N3- is bonded in a distorted single-bond geometry to five equivalent Ca2+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to five equivalent Ca2+ and one N3- atom.},
doi = {10.17188/1206908},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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