skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on RbTaN2 by Materials Project

Abstract

RbTaN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.15–3.55 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Rb–N bond distances ranging from 3.03–3.46 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. All Ta–N bond lengths are 1.95 Å. 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 distorted bent 150 degrees geometry to four Rb1+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and twomore » equivalent Ta5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-568557
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; RbTaN2; N-Rb-Ta
OSTI Identifier:
1274499
DOI:
https://doi.org/10.17188/1274499

Citation Formats

The Materials Project. Materials Data on RbTaN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274499.
The Materials Project. Materials Data on RbTaN2 by Materials Project. United States. doi:https://doi.org/10.17188/1274499
The Materials Project. 2020. "Materials Data on RbTaN2 by Materials Project". United States. doi:https://doi.org/10.17188/1274499. https://www.osti.gov/servlets/purl/1274499. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1274499,
title = {Materials Data on RbTaN2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbTaN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.15–3.55 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Rb–N bond distances ranging from 3.03–3.46 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. All Ta–N bond lengths are 1.95 Å. 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 distorted bent 150 degrees geometry to four Rb1+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two equivalent Ta5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two Ta5+ atoms.},
doi = {10.17188/1274499},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}