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Title: Materials Data on Ca2CrN3 by Materials Project

Abstract

Ca2CrN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to seven N3- atoms to form distorted CaN7 pentagonal bipyramids that share corners with four equivalent CaN7 pentagonal bipyramids, a cornercorner with one CrN4 tetrahedra, edges with three equivalent CaN7 pentagonal bipyramids, and edges with four equivalent CrN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.42–2.80 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share a cornercorner with one CaN7 pentagonal bipyramid, corners with two equivalent CrN4 tetrahedra, and edges with four equivalent CaN7 pentagonal bipyramids. There are a spread of Cr–N bond distances ranging from 1.74–1.78 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Cr5+ atom. In the thirdmore » N3- site, N3- is bonded to five Ca2+ and one Cr5+ atom to form a mixture of distorted edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 14°.« less

Publication Date:
Other Number(s):
mp-1029550
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; Ca2CrN3; Ca-Cr-N
OSTI Identifier:
1652696
DOI:
https://doi.org/10.17188/1652696

Citation Formats

The Materials Project. Materials Data on Ca2CrN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652696.
The Materials Project. Materials Data on Ca2CrN3 by Materials Project. United States. doi:https://doi.org/10.17188/1652696
The Materials Project. 2020. "Materials Data on Ca2CrN3 by Materials Project". United States. doi:https://doi.org/10.17188/1652696. https://www.osti.gov/servlets/purl/1652696. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1652696,
title = {Materials Data on Ca2CrN3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2CrN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to seven N3- atoms to form distorted CaN7 pentagonal bipyramids that share corners with four equivalent CaN7 pentagonal bipyramids, a cornercorner with one CrN4 tetrahedra, edges with three equivalent CaN7 pentagonal bipyramids, and edges with four equivalent CrN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.42–2.80 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share a cornercorner with one CaN7 pentagonal bipyramid, corners with two equivalent CrN4 tetrahedra, and edges with four equivalent CaN7 pentagonal bipyramids. There are a spread of Cr–N bond distances ranging from 1.74–1.78 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Cr5+ atom. In the third N3- site, N3- is bonded to five Ca2+ and one Cr5+ atom to form a mixture of distorted edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 14°.},
doi = {10.17188/1652696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}