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Title: Materials Data on CaTiN2 by Materials Project

Abstract

CaTiN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with four equivalent CaN6 octahedra, corners with six TiN4 tetrahedra, edges with four CaN6 octahedra, and edges with three TiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Ca–N bond distances ranging from 2.42–2.65 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with four equivalent CaN6 octahedra, corners with six TiN4 tetrahedra, edges with four CaN6 octahedra, and edges with three TiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ca–N bond distances ranging from 2.43–2.64 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- atoms to form TiN4 tetrahedra that share corners with six CaN6 octahedra, corners with four TiN4 tetrahedra, and edges with three CaN6 octahedra. The corner-sharing octahedra tilt angles range from 29–81°. There are a spread of Ti–N bond distances ranging from 1.91–2.02 Å. In themore » second Ti4+ site, Ti4+ is bonded to four N3- atoms to form TiN4 tetrahedra that share corners with six CaN6 octahedra, corners with four TiN4 tetrahedra, and edges with three CaN6 octahedra. The corner-sharing octahedra tilt angles range from 29–80°. There are a spread of Ti–N bond distances ranging from 1.91–2.02 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three Ca2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing NCa3Ti2 trigonal bipyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the third N3- site, N3- is bonded to three equivalent Ca2+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing NCa3Ti2 trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1029572
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; CaTiN2; Ca-N-Ti
OSTI Identifier:
1741730
DOI:
https://doi.org/10.17188/1741730

Citation Formats

The Materials Project. Materials Data on CaTiN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741730.
The Materials Project. Materials Data on CaTiN2 by Materials Project. United States. doi:https://doi.org/10.17188/1741730
The Materials Project. 2020. "Materials Data on CaTiN2 by Materials Project". United States. doi:https://doi.org/10.17188/1741730. https://www.osti.gov/servlets/purl/1741730. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1741730,
title = {Materials Data on CaTiN2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTiN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with four equivalent CaN6 octahedra, corners with six TiN4 tetrahedra, edges with four CaN6 octahedra, and edges with three TiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Ca–N bond distances ranging from 2.42–2.65 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with four equivalent CaN6 octahedra, corners with six TiN4 tetrahedra, edges with four CaN6 octahedra, and edges with three TiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ca–N bond distances ranging from 2.43–2.64 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- atoms to form TiN4 tetrahedra that share corners with six CaN6 octahedra, corners with four TiN4 tetrahedra, and edges with three CaN6 octahedra. The corner-sharing octahedra tilt angles range from 29–81°. There are a spread of Ti–N bond distances ranging from 1.91–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to four N3- atoms to form TiN4 tetrahedra that share corners with six CaN6 octahedra, corners with four TiN4 tetrahedra, and edges with three CaN6 octahedra. The corner-sharing octahedra tilt angles range from 29–80°. There are a spread of Ti–N bond distances ranging from 1.91–2.02 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three Ca2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing NCa3Ti2 trigonal bipyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the third N3- site, N3- is bonded to three equivalent Ca2+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing NCa3Ti2 trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Ti4+ atoms.},
doi = {10.17188/1741730},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}