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Title: Materials Data on MgTaN2 by Materials Project

Abstract

MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six N3- atoms to form MgN6 octahedra that share corners with six equivalent MgN6 octahedra, edges with four equivalent MgN6 octahedra, and edges with eight equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.19 Å) Mg–N bond lengths. Ta4+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with four equivalent TaN6 octahedra, and edges with eight equivalent MgN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.19 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and four equivalent Ta4+ atoms to form a mixture of edge and corner-sharing NMg2Ta4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Mg2+ and two equivalent Ta4+ atoms to form NMg4Ta2 octahedra that share corners with six equivalent NMg4Ta2 octahedra and edges with twelve NMg2Ta4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1221934
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; MgTaN2; Mg-N-Ta
OSTI Identifier:
1729949
DOI:
https://doi.org/10.17188/1729949

Citation Formats

The Materials Project. Materials Data on MgTaN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729949.
The Materials Project. Materials Data on MgTaN2 by Materials Project. United States. doi:https://doi.org/10.17188/1729949
The Materials Project. 2020. "Materials Data on MgTaN2 by Materials Project". United States. doi:https://doi.org/10.17188/1729949. https://www.osti.gov/servlets/purl/1729949. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729949,
title = {Materials Data on MgTaN2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six N3- atoms to form MgN6 octahedra that share corners with six equivalent MgN6 octahedra, edges with four equivalent MgN6 octahedra, and edges with eight equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.19 Å) Mg–N bond lengths. Ta4+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with four equivalent TaN6 octahedra, and edges with eight equivalent MgN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.19 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and four equivalent Ta4+ atoms to form a mixture of edge and corner-sharing NMg2Ta4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Mg2+ and two equivalent Ta4+ atoms to form NMg4Ta2 octahedra that share corners with six equivalent NMg4Ta2 octahedra and edges with twelve NMg2Ta4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1729949},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}