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Title: Materials Data on RbBaN3 by Materials Project

Abstract

RbBaN3 is Ilmenite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six N1- atoms to form distorted RbN6 octahedra that share corners with four BaN6 octahedra, edges with three equivalent RbN6 octahedra, and edges with four BaN6 octahedra. The corner-sharing octahedra tilt angles range from 7–45°. There are a spread of Rb–N bond distances ranging from 3.04–3.19 Å. In the second Rb1+ site, Rb1+ is bonded to six N1- atoms to form distorted RbN6 octahedra that share corners with four BaN6 octahedra, edges with three equivalent RbN6 octahedra, and edges with four BaN6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There are a spread of Rb–N bond distances ranging from 3.04–3.20 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with four RbN6 octahedra, edges with three equivalent BaN6 octahedra, and edges with four RbN6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There are a spread of Ba–N bond distances ranging from 2.68–2.79 Å. In the second Ba2+ site,more » Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with four RbN6 octahedra, edges with three equivalent BaN6 octahedra, and edges with four RbN6 octahedra. The corner-sharing octahedra tilt angles range from 7–45°. There are a spread of Ba–N bond distances ranging from 2.68–2.79 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded to two Rb1+ and two Ba2+ atoms to form a mixture of distorted edge and corner-sharing NRb2Ba2 trigonal pyramids. In the second N1- site, N1- is bonded in a rectangular see-saw-like geometry to two Rb1+ and two Ba2+ atoms. In the third N1- site, N1- is bonded to two Rb1+ and two Ba2+ atoms to form a mixture of distorted edge and corner-sharing NRb2Ba2 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1219638
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; RbBaN3; Ba-N-Rb
OSTI Identifier:
1747034
DOI:
https://doi.org/10.17188/1747034

Citation Formats

The Materials Project. Materials Data on RbBaN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747034.
The Materials Project. Materials Data on RbBaN3 by Materials Project. United States. doi:https://doi.org/10.17188/1747034
The Materials Project. 2020. "Materials Data on RbBaN3 by Materials Project". United States. doi:https://doi.org/10.17188/1747034. https://www.osti.gov/servlets/purl/1747034. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1747034,
title = {Materials Data on RbBaN3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbBaN3 is Ilmenite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six N1- atoms to form distorted RbN6 octahedra that share corners with four BaN6 octahedra, edges with three equivalent RbN6 octahedra, and edges with four BaN6 octahedra. The corner-sharing octahedra tilt angles range from 7–45°. There are a spread of Rb–N bond distances ranging from 3.04–3.19 Å. In the second Rb1+ site, Rb1+ is bonded to six N1- atoms to form distorted RbN6 octahedra that share corners with four BaN6 octahedra, edges with three equivalent RbN6 octahedra, and edges with four BaN6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There are a spread of Rb–N bond distances ranging from 3.04–3.20 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with four RbN6 octahedra, edges with three equivalent BaN6 octahedra, and edges with four RbN6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There are a spread of Ba–N bond distances ranging from 2.68–2.79 Å. In the second Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with four RbN6 octahedra, edges with three equivalent BaN6 octahedra, and edges with four RbN6 octahedra. The corner-sharing octahedra tilt angles range from 7–45°. There are a spread of Ba–N bond distances ranging from 2.68–2.79 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded to two Rb1+ and two Ba2+ atoms to form a mixture of distorted edge and corner-sharing NRb2Ba2 trigonal pyramids. In the second N1- site, N1- is bonded in a rectangular see-saw-like geometry to two Rb1+ and two Ba2+ atoms. In the third N1- site, N1- is bonded to two Rb1+ and two Ba2+ atoms to form a mixture of distorted edge and corner-sharing NRb2Ba2 trigonal pyramids.},
doi = {10.17188/1747034},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}