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Title: Materials Data on NaTa3N5 by Materials Project

Abstract

NaTa3N5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.57 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of Ta–N bond distances ranging from 2.00–2.42 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Ta–N bond distances ranging from 2.07–2.15 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Na1+ and four Ta+4.67+ atoms to form a mixture of distorted edge and corner-sharing NNaTa4 trigonal bipyramids. In the second N3- site, N3- is bonded to two equivalent Na1+ and three Ta+4.67+ atoms to form distorted NNa2Ta3 trigonal bipyramids that share corners with twelve NNaTa4 trigonal bipyramids, edges with six NNaTa4 trigonal bipyramids, and a faceface withmore » one NNa2Ta3 trigonal bipyramid. In the third N3- site, N3- is bonded to one Na1+ and four Ta+4.67+ atoms to form a mixture of distorted edge and corner-sharing NNaTa4 trigonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-29156
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; NaTa3N5; N-Na-Ta
OSTI Identifier:
1203449
DOI:
https://doi.org/10.17188/1203449

Citation Formats

The Materials Project. Materials Data on NaTa3N5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203449.
The Materials Project. Materials Data on NaTa3N5 by Materials Project. United States. doi:https://doi.org/10.17188/1203449
The Materials Project. 2020. "Materials Data on NaTa3N5 by Materials Project". United States. doi:https://doi.org/10.17188/1203449. https://www.osti.gov/servlets/purl/1203449. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1203449,
title = {Materials Data on NaTa3N5 by Materials Project},
author = {The Materials Project},
abstractNote = {NaTa3N5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.57 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of Ta–N bond distances ranging from 2.00–2.42 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Ta–N bond distances ranging from 2.07–2.15 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Na1+ and four Ta+4.67+ atoms to form a mixture of distorted edge and corner-sharing NNaTa4 trigonal bipyramids. In the second N3- site, N3- is bonded to two equivalent Na1+ and three Ta+4.67+ atoms to form distorted NNa2Ta3 trigonal bipyramids that share corners with twelve NNaTa4 trigonal bipyramids, edges with six NNaTa4 trigonal bipyramids, and a faceface with one NNa2Ta3 trigonal bipyramid. In the third N3- site, N3- is bonded to one Na1+ and four Ta+4.67+ atoms to form a mixture of distorted edge and corner-sharing NNaTa4 trigonal bipyramids.},
doi = {10.17188/1203449},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}