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Title: Materials Data on CaMoN3 by Materials Project

Abstract

CaMoN3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six N+2.67- atoms to form CaN6 octahedra that share corners with two equivalent CaN6 octahedra, corners with two equivalent MoN5 trigonal bipyramids, edges with two equivalent CaN6 octahedra, and edges with four equivalent MoN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ca–N bond distances ranging from 2.35–2.56 Å. Mo6+ is bonded to five N+2.67- atoms to form MoN5 trigonal bipyramids that share corners with two equivalent CaN6 octahedra, corners with four equivalent MoN5 trigonal bipyramids, edges with four equivalent CaN6 octahedra, and edges with two equivalent MoN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–N bond distances ranging from 1.94–2.24 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one N+2.67- atom. The N–N bond length is 1.19 Å. In the second N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and three equivalent Mo6+ atoms to form NCa2Mo3 trigonal bipyramids that share corners with four equivalent NCa2Mo3 trigonal bipyramids, corners with two equivalent NCa2Mo2more » trigonal pyramids, edges with two equivalent NCa2Mo3 trigonal bipyramids, and edges with four equivalent NCa2Mo2 trigonal pyramids. In the third N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and two equivalent Mo6+ atoms to form distorted NCa2Mo2 trigonal pyramids that share corners with two equivalent NCa2Mo3 trigonal bipyramids, corners with four equivalent NCa2Mo2 trigonal pyramids, and edges with four equivalent NCa2Mo3 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-989649
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; CaMoN3; Ca-Mo-N
OSTI Identifier:
1316942
DOI:
https://doi.org/10.17188/1316942

Citation Formats

The Materials Project. Materials Data on CaMoN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316942.
The Materials Project. Materials Data on CaMoN3 by Materials Project. United States. doi:https://doi.org/10.17188/1316942
The Materials Project. 2020. "Materials Data on CaMoN3 by Materials Project". United States. doi:https://doi.org/10.17188/1316942. https://www.osti.gov/servlets/purl/1316942. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1316942,
title = {Materials Data on CaMoN3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMoN3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six N+2.67- atoms to form CaN6 octahedra that share corners with two equivalent CaN6 octahedra, corners with two equivalent MoN5 trigonal bipyramids, edges with two equivalent CaN6 octahedra, and edges with four equivalent MoN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ca–N bond distances ranging from 2.35–2.56 Å. Mo6+ is bonded to five N+2.67- atoms to form MoN5 trigonal bipyramids that share corners with two equivalent CaN6 octahedra, corners with four equivalent MoN5 trigonal bipyramids, edges with four equivalent CaN6 octahedra, and edges with two equivalent MoN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–N bond distances ranging from 1.94–2.24 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one N+2.67- atom. The N–N bond length is 1.19 Å. In the second N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and three equivalent Mo6+ atoms to form NCa2Mo3 trigonal bipyramids that share corners with four equivalent NCa2Mo3 trigonal bipyramids, corners with two equivalent NCa2Mo2 trigonal pyramids, edges with two equivalent NCa2Mo3 trigonal bipyramids, and edges with four equivalent NCa2Mo2 trigonal pyramids. In the third N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and two equivalent Mo6+ atoms to form distorted NCa2Mo2 trigonal pyramids that share corners with two equivalent NCa2Mo3 trigonal bipyramids, corners with four equivalent NCa2Mo2 trigonal pyramids, and edges with four equivalent NCa2Mo3 trigonal bipyramids.},
doi = {10.17188/1316942},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}