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Title: Materials Data on BaCa3(CuN2)2 by Materials Project

Abstract

BaCa3(CuN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–3.04 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.56 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.40–2.51 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.43 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Cu–N bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.81 Å. There are four inequivalent N3- sites. In the first N3- site, N3- ismore » bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the second N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the third N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to one Ba2+, three Ca2+, and one Cu2+ atom.« less

Publication Date:
Other Number(s):
mvc-14842
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; BaCa3(CuN2)2; Ba-Ca-Cu-N
OSTI Identifier:
1319312
DOI:
10.17188/1319312

Citation Formats

The Materials Project. Materials Data on BaCa3(CuN2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319312.
The Materials Project. Materials Data on BaCa3(CuN2)2 by Materials Project. United States. doi:10.17188/1319312.
The Materials Project. 2020. "Materials Data on BaCa3(CuN2)2 by Materials Project". United States. doi:10.17188/1319312. https://www.osti.gov/servlets/purl/1319312. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1319312,
title = {Materials Data on BaCa3(CuN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCa3(CuN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–3.04 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.56 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.40–2.51 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.43 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Cu–N bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.81 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the second N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the third N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to one Ba2+, three Ca2+, and one Cu2+ atom.},
doi = {10.17188/1319312},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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