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Title: Materials Data on Ba2Nb6Te2O21 by Materials Project

Abstract

Ba2Nb6Te2O21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.23 Å. There are three 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 8–14°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Nb–O bond distances ranging from 1.86–2.23 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded inmore » a 2-coordinate geometry to two equivalent Ba2+, one Nb5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Nb5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-16998
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; Ba2Nb6Te2O21; Ba-Nb-O-Te
OSTI Identifier:
1192279
DOI:
https://doi.org/10.17188/1192279

Citation Formats

The Materials Project. Materials Data on Ba2Nb6Te2O21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192279.
The Materials Project. Materials Data on Ba2Nb6Te2O21 by Materials Project. United States. doi:https://doi.org/10.17188/1192279
The Materials Project. 2020. "Materials Data on Ba2Nb6Te2O21 by Materials Project". United States. doi:https://doi.org/10.17188/1192279. https://www.osti.gov/servlets/purl/1192279. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1192279,
title = {Materials Data on Ba2Nb6Te2O21 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Nb6Te2O21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.23 Å. There are three 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 8–14°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Nb–O bond distances ranging from 1.86–2.23 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Nb5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Nb5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1192279},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}