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Title: Materials Data on Ca6Cr2HN6 by Materials Project

Abstract

Ca6Cr2N6H crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- and one H1+ atom to form a mixture of edge and corner-sharing CaHN5 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ca–N bond distances ranging from 2.48–2.54 Å. The Ca–H bond length is 2.66 Å. Cr+2.50+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Cr–N bond lengths are 1.81 Å. N3- is bonded to five equivalent Ca2+ and one Cr+2.50+ atom to form distorted NCa5Cr octahedra that share a cornercorner with one HCa6 octahedra, corners with six equivalent NCa5Cr octahedra, edges with two equivalent HCa6 octahedra, and edges with eight equivalent NCa5Cr octahedra. The corner-sharing octahedra tilt angles range from 10–84°. H1+ is bonded to six equivalent Ca2+ atoms to form HCa6 octahedra that share corners with six equivalent NCa5Cr octahedra and edges with twelve equivalent NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 11°.

Publication Date:
Other Number(s):
mp-1104786
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; Ca6Cr2HN6; Ca-Cr-H-N
OSTI Identifier:
1707018
DOI:
https://doi.org/10.17188/1707018

Citation Formats

The Materials Project. Materials Data on Ca6Cr2HN6 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1707018.
The Materials Project. Materials Data on Ca6Cr2HN6 by Materials Project. United States. doi:https://doi.org/10.17188/1707018
The Materials Project. 2018. "Materials Data on Ca6Cr2HN6 by Materials Project". United States. doi:https://doi.org/10.17188/1707018. https://www.osti.gov/servlets/purl/1707018. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1707018,
title = {Materials Data on Ca6Cr2HN6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca6Cr2N6H crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- and one H1+ atom to form a mixture of edge and corner-sharing CaHN5 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ca–N bond distances ranging from 2.48–2.54 Å. The Ca–H bond length is 2.66 Å. Cr+2.50+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Cr–N bond lengths are 1.81 Å. N3- is bonded to five equivalent Ca2+ and one Cr+2.50+ atom to form distorted NCa5Cr octahedra that share a cornercorner with one HCa6 octahedra, corners with six equivalent NCa5Cr octahedra, edges with two equivalent HCa6 octahedra, and edges with eight equivalent NCa5Cr octahedra. The corner-sharing octahedra tilt angles range from 10–84°. H1+ is bonded to six equivalent Ca2+ atoms to form HCa6 octahedra that share corners with six equivalent NCa5Cr octahedra and edges with twelve equivalent NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 11°.},
doi = {10.17188/1707018},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}