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°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-569603
- 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; BaCa4(CuN2)2; Ba-Ca-Cu-N
- OSTI Identifier:
- 1275175
- DOI:
- https://doi.org/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:https://doi.org/10.17188/1275175
The Materials Project. 2020.
"Materials Data on BaCa4(CuN2)2 by Materials Project". United States. doi:https://doi.org/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 = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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