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Title: Materials Data on BiTeO4 by Materials Project

Abstract

BiTeO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.76 Å. In the second Bi2+ site, Bi2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.71 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Te–O bond distances ranging from 1.92–2.48 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.95–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Bi2+ and one Te6+ atom. In the third O2- site, O2-more » is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Bi2+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi2+ and two Te6+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Bi2+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-863374
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; BiTeO4; Bi-O-Te
OSTI Identifier:
1309836
DOI:
https://doi.org/10.17188/1309836

Citation Formats

The Materials Project. Materials Data on BiTeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1309836.
The Materials Project. Materials Data on BiTeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1309836
The Materials Project. 2020. "Materials Data on BiTeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1309836. https://www.osti.gov/servlets/purl/1309836. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1309836,
title = {Materials Data on BiTeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {BiTeO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.76 Å. In the second Bi2+ site, Bi2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.71 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Te–O bond distances ranging from 1.92–2.48 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.95–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Bi2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Bi2+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi2+ and two Te6+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Bi2+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom.},
doi = {10.17188/1309836},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}