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Title: Materials Data on BaCa4(CuN2)2 by Materials Project

Abstract

BaCa4(CuN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ba–N bond lengths are 2.92 Å. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.51 Å. Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.87 Å. N3- is bonded to one Ba2+, four equivalent Ca2+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing NBaCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–26°.

Publication Date:
Other Number(s):
mp-569603
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; BaCa4(CuN2)2; Ba-Ca-Cu-N
OSTI Identifier:
1275175
DOI:
10.17188/1275175

Citation Formats

The Materials Project. Materials Data on BaCa4(CuN2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275175.
The Materials Project. Materials Data on BaCa4(CuN2)2 by Materials Project. United States. doi:10.17188/1275175.
The Materials Project. 2020. "Materials Data on BaCa4(CuN2)2 by Materials Project". United States. doi:10.17188/1275175. https://www.osti.gov/servlets/purl/1275175. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1275175,
title = {Materials Data on BaCa4(CuN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCa4(CuN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ba–N bond lengths are 2.92 Å. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.51 Å. Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.87 Å. N3- is bonded to one Ba2+, four equivalent Ca2+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing NBaCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–26°.},
doi = {10.17188/1275175},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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