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Title: Materials Data on RbNb3(TeO6)2 by Materials Project

Abstract

RbNb3(TeO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to thirteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.43 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Nb–O bond distances ranging from 1.83–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Nb–O bond distances ranging from 1.82–2.30 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded inmore » a 2-coordinate geometry to one Rb1+, one Nb5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-1201687
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; RbNb3(TeO6)2; Nb-O-Rb-Te
OSTI Identifier:
1729936
DOI:
https://doi.org/10.17188/1729936

Citation Formats

The Materials Project. Materials Data on RbNb3(TeO6)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729936.
The Materials Project. Materials Data on RbNb3(TeO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729936
The Materials Project. 2019. "Materials Data on RbNb3(TeO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729936. https://www.osti.gov/servlets/purl/1729936. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729936,
title = {Materials Data on RbNb3(TeO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbNb3(TeO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to thirteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.43 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Nb–O bond distances ranging from 1.83–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Nb–O bond distances ranging from 1.82–2.30 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1729936},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}