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Title: Materials Data on MgTiN2 by Materials Project

Abstract

TiMgN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five N3- atoms to form MgN5 trigonal bipyramids that share corners with four equivalent MgN5 trigonal bipyramids, corners with four equivalent TiN5 trigonal bipyramids, edges with two equivalent MgN5 trigonal bipyramids, and edges with four equivalent TiN5 trigonal bipyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.16 Å. Ti4+ is bonded to five N3- atoms to form TiN5 trigonal bipyramids that share corners with four equivalent MgN5 trigonal bipyramids, corners with four equivalent TiN5 trigonal bipyramids, edges with two equivalent TiN5 trigonal bipyramids, and edges with four equivalent MgN5 trigonal bipyramids. There are a spread of Ti–N bond distances ranging from 1.93–2.15 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and three equivalent Ti4+ atoms to form a mixture of edge and corner-sharing NMg2Ti3 trigonal bipyramids. In the second N3- site, N3- is bonded to three equivalent Mg2+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing NMg3Ti2 trigonal bipyramids.

Publication Date:
Other Number(s):
mp-1029702
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; MgTiN2; Mg-N-Ti
OSTI Identifier:
1716912
DOI:
https://doi.org/10.17188/1716912

Citation Formats

The Materials Project. Materials Data on MgTiN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716912.
The Materials Project. Materials Data on MgTiN2 by Materials Project. United States. doi:https://doi.org/10.17188/1716912
The Materials Project. 2020. "Materials Data on MgTiN2 by Materials Project". United States. doi:https://doi.org/10.17188/1716912. https://www.osti.gov/servlets/purl/1716912. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1716912,
title = {Materials Data on MgTiN2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiMgN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five N3- atoms to form MgN5 trigonal bipyramids that share corners with four equivalent MgN5 trigonal bipyramids, corners with four equivalent TiN5 trigonal bipyramids, edges with two equivalent MgN5 trigonal bipyramids, and edges with four equivalent TiN5 trigonal bipyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.16 Å. Ti4+ is bonded to five N3- atoms to form TiN5 trigonal bipyramids that share corners with four equivalent MgN5 trigonal bipyramids, corners with four equivalent TiN5 trigonal bipyramids, edges with two equivalent TiN5 trigonal bipyramids, and edges with four equivalent MgN5 trigonal bipyramids. There are a spread of Ti–N bond distances ranging from 1.93–2.15 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and three equivalent Ti4+ atoms to form a mixture of edge and corner-sharing NMg2Ti3 trigonal bipyramids. In the second N3- site, N3- is bonded to three equivalent Mg2+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing NMg3Ti2 trigonal bipyramids.},
doi = {10.17188/1716912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}