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Title: Materials Data on TiFe(BiO3)2 by Materials Project

Abstract

Bi2FeTiO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.62–2.64 Å. Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.54–2.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted single-bond geometry to one O2- atom. The Bi–O bond length is 1.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and three O2- atoms. There are a spread of O–O bond distances ranging from 1.95–2.17 Å. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+, one Fe2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Bi3+, and one O2- atom. In the fourth O2-more » site, O2- is bonded in a single-bond geometry to one Bi3+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+, one Fe2+, and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1179469
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; TiFe(BiO3)2; Bi-Fe-O-Ti
OSTI Identifier:
1723109
DOI:
https://doi.org/10.17188/1723109

Citation Formats

The Materials Project. Materials Data on TiFe(BiO3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1723109.
The Materials Project. Materials Data on TiFe(BiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1723109
The Materials Project. 2019. "Materials Data on TiFe(BiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1723109. https://www.osti.gov/servlets/purl/1723109. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1723109,
title = {Materials Data on TiFe(BiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi2FeTiO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.62–2.64 Å. Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.54–2.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted single-bond geometry to one O2- atom. The Bi–O bond length is 1.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and three O2- atoms. There are a spread of O–O bond distances ranging from 1.95–2.17 Å. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+, one Fe2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Bi3+, and one O2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+, one Fe2+, and one O2- atom.},
doi = {10.17188/1723109},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}