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Title: Materials Data on Ca2MoN3 by Materials Project

Abstract

Ca2MoN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.65 Å. Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.85–2.04 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ca2+ and two equivalent Mo5+ atoms to form distorted edge-sharing NCa4Mo2 octahedra. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Mo5+ atoms to form edge-sharing NCa4Mo2 octahedra. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one Mo5+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one Mo5+ atom.

Publication Date:
Other Number(s):
mp-1029689
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; Ca2MoN3; Ca-Mo-N
OSTI Identifier:
1745146
DOI:
https://doi.org/10.17188/1745146

Citation Formats

The Materials Project. Materials Data on Ca2MoN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745146.
The Materials Project. Materials Data on Ca2MoN3 by Materials Project. United States. doi:https://doi.org/10.17188/1745146
The Materials Project. 2020. "Materials Data on Ca2MoN3 by Materials Project". United States. doi:https://doi.org/10.17188/1745146. https://www.osti.gov/servlets/purl/1745146. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1745146,
title = {Materials Data on Ca2MoN3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2MoN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.65 Å. Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.85–2.04 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ca2+ and two equivalent Mo5+ atoms to form distorted edge-sharing NCa4Mo2 octahedra. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Mo5+ atoms to form edge-sharing NCa4Mo2 octahedra. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one Mo5+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one Mo5+ atom.},
doi = {10.17188/1745146},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}