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Title: Materials Data on RbNbN2 by Materials Project

Abstract

RbNbN2 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 distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.15 Å. In the second 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 3.14–3.57 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form corner-sharing NbN4 tetrahedra. All Nb–N bond lengths are 1.96 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form corner-sharing NbN4 tetrahedra. There is one shorter (1.95 Å) and three longer (1.96 Å) Nb–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometrymore » to three equivalent Rb1+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two equivalent Nb5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1029493
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; RbNbN2; N-Nb-Rb
OSTI Identifier:
1698620
DOI:
https://doi.org/10.17188/1698620

Citation Formats

The Materials Project. Materials Data on RbNbN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698620.
The Materials Project. Materials Data on RbNbN2 by Materials Project. United States. doi:https://doi.org/10.17188/1698620
The Materials Project. 2020. "Materials Data on RbNbN2 by Materials Project". United States. doi:https://doi.org/10.17188/1698620. https://www.osti.gov/servlets/purl/1698620. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1698620,
title = {Materials Data on RbNbN2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbNbN2 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 distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.15 Å. In the second 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 3.14–3.57 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form corner-sharing NbN4 tetrahedra. All Nb–N bond lengths are 1.96 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form corner-sharing NbN4 tetrahedra. There is one shorter (1.95 Å) and three longer (1.96 Å) Nb–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1698620},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}