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Title: Materials Data on BaCa(CoN2)2 by Materials Project

Abstract

BaCa(CoN2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–2.82 Å. In the third Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–2.81 Å. In the fourth Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–2.82 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted trigonal pyramidal geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.30–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted trigonal pyramidal geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.30–2.47 Å.more » In the third Ca2+ site, Ca2+ is bonded in a distorted trigonal pyramidal geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.29–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted trigonal pyramidal geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.29–2.47 Å. There are eight inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the second Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the third Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the fourth Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the fifth Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the sixth Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the seventh Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the eighth Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the third N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the seventh N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the eighth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the ninth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the eleventh N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the twelfth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the thirteenth N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the fourteenth N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the fifteenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the sixteenth N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Ca2+, and one Co4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-14421
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; BaCa(CoN2)2; Ba-Ca-Co-N
OSTI Identifier:
1319135
DOI:
https://doi.org/10.17188/1319135

Citation Formats

The Materials Project. Materials Data on BaCa(CoN2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319135.
The Materials Project. Materials Data on BaCa(CoN2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1319135
The Materials Project. 2020. "Materials Data on BaCa(CoN2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1319135. https://www.osti.gov/servlets/purl/1319135. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1319135,
title = {Materials Data on BaCa(CoN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCa(CoN2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–2.82 Å. In the third Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–2.81 Å. In the fourth Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–2.82 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted trigonal pyramidal geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.30–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted trigonal pyramidal geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.30–2.47 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted trigonal pyramidal geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.29–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted trigonal pyramidal geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.29–2.47 Å. There are eight inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the second Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the third Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the fourth Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the fifth Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the sixth Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the seventh Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the eighth Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the third N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the seventh N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the eighth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the ninth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the eleventh N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the twelfth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the thirteenth N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the fourteenth N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the fifteenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the sixteenth N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Ca2+, and one Co4+ atom.},
doi = {10.17188/1319135},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}