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Title: Materials Data on KTaN2 by Materials Project

Abstract

KTaN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.86–2.91 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.92–3.07 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. There is one shorter (1.94 Å) and three longer (1.95 Å) Ta–N bond length. In the second Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. All Ta–N bond lengths are 1.95 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+ andmore » two Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-570755
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; KTaN2; K-N-Ta
OSTI Identifier:
1275889
DOI:
10.17188/1275889

Citation Formats

The Materials Project. Materials Data on KTaN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275889.
The Materials Project. Materials Data on KTaN2 by Materials Project. United States. doi:10.17188/1275889.
The Materials Project. 2020. "Materials Data on KTaN2 by Materials Project". United States. doi:10.17188/1275889. https://www.osti.gov/servlets/purl/1275889. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1275889,
title = {Materials Data on KTaN2 by Materials Project},
author = {The Materials Project},
abstractNote = {KTaN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.86–2.91 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.92–3.07 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. There is one shorter (1.94 Å) and three longer (1.95 Å) Ta–N bond length. In the second Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. All Ta–N bond lengths are 1.95 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1275889},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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