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Title: Materials Data on Ti4Bi2O11 by Materials Project

Abstract

Bi2Ti4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–27°. There are a spread of Ti–O bond distances ranging from 1.81–2.28 Å. Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometrymore » to two Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to one Ti4+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-559154
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; Ti4Bi2O11; Bi-O-Ti
OSTI Identifier:
1270702
DOI:
https://doi.org/10.17188/1270702

Citation Formats

The Materials Project. Materials Data on Ti4Bi2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270702.
The Materials Project. Materials Data on Ti4Bi2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1270702
The Materials Project. 2020. "Materials Data on Ti4Bi2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1270702. https://www.osti.gov/servlets/purl/1270702. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1270702,
title = {Materials Data on Ti4Bi2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi2Ti4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–27°. There are a spread of Ti–O bond distances ranging from 1.81–2.28 Å. Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to one Ti4+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.},
doi = {10.17188/1270702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}