DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ti3(BiO3)4 by Materials Project

Abstract

Bi4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.36 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.49 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 single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. Inmore » the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-23427
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; Ti3(BiO3)4; Bi-O-Ti
OSTI Identifier:
1199504
DOI:
https://doi.org/10.17188/1199504

Citation Formats

The Materials Project. Materials Data on Ti3(BiO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199504.
The Materials Project. Materials Data on Ti3(BiO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1199504
The Materials Project. 2020. "Materials Data on Ti3(BiO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1199504. https://www.osti.gov/servlets/purl/1199504. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1199504,
title = {Materials Data on Ti3(BiO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.36 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.49 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 single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom.},
doi = {10.17188/1199504},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}