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Title: Materials Data on Ca2TiN2 by Materials Project

Abstract

Ca2TiN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.52–2.69 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 2.36–2.60 Å. Ti2+ is bonded in a T-shaped geometry to three N3- atoms. There are two shorter (1.92 Å) and one longer (2.11 Å) Ti–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Ti2+ atom to form a mixture of edge and corner-sharing NCa5Ti octahedra. The corner-sharing octahedra tilt angles range from 8–18°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Ti2+ atoms to form a mixture of edge and corner-sharing NCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–18°.

Publication Date:
Other Number(s):
mvc-15307
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; Ca2TiN2; Ca-N-Ti
OSTI Identifier:
1319426
DOI:
10.17188/1319426

Citation Formats

The Materials Project. Materials Data on Ca2TiN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319426.
The Materials Project. Materials Data on Ca2TiN2 by Materials Project. United States. doi:10.17188/1319426.
The Materials Project. 2020. "Materials Data on Ca2TiN2 by Materials Project". United States. doi:10.17188/1319426. https://www.osti.gov/servlets/purl/1319426. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1319426,
title = {Materials Data on Ca2TiN2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2TiN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.52–2.69 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 2.36–2.60 Å. Ti2+ is bonded in a T-shaped geometry to three N3- atoms. There are two shorter (1.92 Å) and one longer (2.11 Å) Ti–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Ti2+ atom to form a mixture of edge and corner-sharing NCa5Ti octahedra. The corner-sharing octahedra tilt angles range from 8–18°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Ti2+ atoms to form a mixture of edge and corner-sharing NCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–18°.},
doi = {10.17188/1319426},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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