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Title: Materials Data on BiTeO4 by Materials Project

Abstract

BiTeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.72 Å. In the second Bi2+ site, Bi2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.65 Å. In the third Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.47 Å. In the fourth Bi2+ site, Bi2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.56 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.27 Å. In the second Te6+ site, Te6+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.29 Å. In the third Te6+ site, Te6+more » is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–2.58 Å. In the fourth Te6+ site, Te6+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.26 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Bi2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te6+ atoms. 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 distorted bent 150 degrees geometry to two Te6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Bi2+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Bi2+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Bi2+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi2+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi2+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi2+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi2+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Bi2+ and one O2- atom. The O–O bond length is 1.48 Å. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+, one Te6+, and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-675724
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:
1282813
DOI:
https://doi.org/10.17188/1282813

Citation Formats

The Materials Project. Materials Data on BiTeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282813.
The Materials Project. Materials Data on BiTeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1282813
The Materials Project. 2020. "Materials Data on BiTeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1282813. https://www.osti.gov/servlets/purl/1282813. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1282813,
title = {Materials Data on BiTeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {BiTeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.72 Å. In the second Bi2+ site, Bi2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.65 Å. In the third Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.47 Å. In the fourth Bi2+ site, Bi2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.56 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.27 Å. In the second Te6+ site, Te6+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.29 Å. In the third Te6+ site, Te6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–2.58 Å. In the fourth Te6+ site, Te6+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.26 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Bi2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te6+ atoms. 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 distorted bent 150 degrees geometry to two Te6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Bi2+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Bi2+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Bi2+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi2+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi2+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi2+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi2+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Bi2+ and one O2- atom. The O–O bond length is 1.48 Å. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+, one Te6+, and one O2- atom.},
doi = {10.17188/1282813},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}