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Title: Materials Data on CaCoN2 by Materials Project

Abstract

CaCoN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.33–2.51 Å. In the second Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.46 Å. In the fourth Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.33–2.51 Å. In the fifth Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.47 Å. In the sixth Ca2+ site,more » Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.47 Å. In the seventh Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.33–2.51 Å. In the eighth Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.33–2.51 Å. There are eight inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the second Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the third Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the fourth Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the fifth Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) Co–N bond length. In the sixth Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the seventh Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the eighth Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) Co–N bond length. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the fourth N3- site, N3- is bonded in a T-shaped geometry to two Ca2+ and one Co4+ atom. In the fifth N3- site, N3- is bonded in a T-shaped geometry to two Ca2+ and one Co4+ atom. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the seventh N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the eighth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the ninth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the tenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Co4+ atom. In the eleventh N3- site, N3- is bonded in a T-shaped geometry to two Ca2+ and one Co4+ atom. In the twelfth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Co4+ atom. In the thirteenth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the fourteenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Co4+ atom. In the fifteenth N3- site, N3- is bonded in a T-shaped geometry to two Ca2+ and one Co4+ atom. In the sixteenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Co4+ atom.« less

Publication Date:
Other Number(s):
mvc-11274
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; CaCoN2; Ca-Co-N
OSTI Identifier:
1318159
DOI:
https://doi.org/10.17188/1318159

Citation Formats

The Materials Project. Materials Data on CaCoN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318159.
The Materials Project. Materials Data on CaCoN2 by Materials Project. United States. doi:https://doi.org/10.17188/1318159
The Materials Project. 2020. "Materials Data on CaCoN2 by Materials Project". United States. doi:https://doi.org/10.17188/1318159. https://www.osti.gov/servlets/purl/1318159. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1318159,
title = {Materials Data on CaCoN2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCoN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.33–2.51 Å. In the second Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.46 Å. In the fourth Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.33–2.51 Å. In the fifth Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.47 Å. In the sixth Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.47 Å. In the seventh Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.33–2.51 Å. In the eighth Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.33–2.51 Å. There are eight inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the second Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the third Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the fourth Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the fifth Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) Co–N bond length. In the sixth Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the seventh Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the eighth Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) Co–N bond length. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the fourth N3- site, N3- is bonded in a T-shaped geometry to two Ca2+ and one Co4+ atom. In the fifth N3- site, N3- is bonded in a T-shaped geometry to two Ca2+ and one Co4+ atom. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the seventh N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the eighth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the ninth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the tenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Co4+ atom. In the eleventh N3- site, N3- is bonded in a T-shaped geometry to two Ca2+ and one Co4+ atom. In the twelfth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Co4+ atom. In the thirteenth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the fourteenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Co4+ atom. In the fifteenth N3- site, N3- is bonded in a T-shaped geometry to two Ca2+ and one Co4+ atom. In the sixteenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Co4+ atom.},
doi = {10.17188/1318159},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}