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Title: Materials Data on Ca2VN3 by Materials Project

Abstract

Ca2VN3 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 to six N3- atoms to form distorted CaN6 pentagonal pyramids that share corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent VN4 tetrahedra, edges with two equivalent CaN6 pentagonal pyramids, and edges with three equivalent VN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.43–2.60 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 2.45–2.82 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent VN4 tetrahedra, and edges with three equivalent CaN6 pentagonal pyramids. There are a spread of V–N bond distances ranging from 1.76–1.88 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one V5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent V5+ atoms. In the third N3-more » site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent V5+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one V5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-17892
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca2VN3; Ca-N-V
OSTI Identifier:
1192756
DOI:
https://doi.org/10.17188/1192756

Citation Formats

The Materials Project. Materials Data on Ca2VN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192756.
The Materials Project. Materials Data on Ca2VN3 by Materials Project. United States. doi:https://doi.org/10.17188/1192756
The Materials Project. 2020. "Materials Data on Ca2VN3 by Materials Project". United States. doi:https://doi.org/10.17188/1192756. https://www.osti.gov/servlets/purl/1192756. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1192756,
title = {Materials Data on Ca2VN3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2VN3 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 to six N3- atoms to form distorted CaN6 pentagonal pyramids that share corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent VN4 tetrahedra, edges with two equivalent CaN6 pentagonal pyramids, and edges with three equivalent VN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.43–2.60 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 2.45–2.82 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent VN4 tetrahedra, and edges with three equivalent CaN6 pentagonal pyramids. There are a spread of V–N bond distances ranging from 1.76–1.88 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one V5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent V5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent V5+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one V5+ atom.},
doi = {10.17188/1192756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}