U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCa2(CoN2)2 by Materials Project
Abstract
BaCa2(CoN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.13 Å. There are two inequivalent Ca2+ sites. In the first 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 2.36–2.47 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 2.35–2.48 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) Co–N bond length. In the second Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. Both Co–N bond lengths are 1.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ba2+, two Ca2+, and one Co3+ atom to form distorted corner-sharing NBaCa2Co trigonal pyramids. In the second N3- site, N3- is bonded to onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-11312
- 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; BaCa2(CoN2)2; Ba-Ca-Co-N
- OSTI Identifier:
- 1318172
- DOI:
- https://doi.org/10.17188/1318172
Citation Formats
The Materials Project. Materials Data on BaCa2(CoN2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318172.
The Materials Project. Materials Data on BaCa2(CoN2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1318172
The Materials Project. 2020.
"Materials Data on BaCa2(CoN2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1318172. https://www.osti.gov/servlets/purl/1318172. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1318172,
title = {Materials Data on BaCa2(CoN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCa2(CoN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.13 Å. There are two inequivalent Ca2+ sites. In the first 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 2.36–2.47 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 2.35–2.48 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) Co–N bond length. In the second Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. Both Co–N bond lengths are 1.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ba2+, two Ca2+, and one Co3+ atom to form distorted corner-sharing NBaCa2Co trigonal pyramids. In the second N3- site, N3- is bonded to one Ba2+, two Ca2+, and one Co3+ atom to form distorted corner-sharing NBaCa2Co trigonal pyramids. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Ba2+, two Ca2+, and one Co3+ atom. In the fourth N3- site, N3- is bonded in a distorted see-saw-like geometry to one Ba2+, two Ca2+, and one Co3+ atom.},
doi = {10.17188/1318172},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}