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

Title: Materials Data on Ti3Bi6WO18 by Materials Project

Abstract

Bi6Ti3WO18 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Ti–O bond distances ranging from 1.81–2.25 Å. In the second 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 1.79–2.38 Å. In the third 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 1.78–2.48 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of W–O bond distances ranging from 1.88–2.10 Å. There are six 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 2.22–2.64 Å. Inmore » 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 2.23–2.72 Å. In the third 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 2.24–2.67 Å. In the fourth 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 2.23–2.65 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.82 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.81 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one W6+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one W6+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+, one W6+, and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one W6+, and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one W6+, and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two Bi3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1217217
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; Ti3Bi6WO18; Bi-O-Ti-W
OSTI Identifier:
1746682
DOI:
https://doi.org/10.17188/1746682

Citation Formats

The Materials Project. Materials Data on Ti3Bi6WO18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746682.
Copy to clipboard
The Materials Project. Materials Data on Ti3Bi6WO18 by Materials Project. United States. doi:https://doi.org/10.17188/1746682
Copy to clipboard
The Materials Project. 2020. "Materials Data on Ti3Bi6WO18 by Materials Project". United States. doi:https://doi.org/10.17188/1746682. https://www.osti.gov/servlets/purl/1746682. Pub date:Sat May 02 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1746682,
title = {Materials Data on Ti3Bi6WO18 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi6Ti3WO18 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Ti–O bond distances ranging from 1.81–2.25 Å. In the second 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 1.79–2.38 Å. In the third 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 1.78–2.48 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of W–O bond distances ranging from 1.88–2.10 Å. There are six 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 2.22–2.64 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 2.23–2.72 Å. In the third 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 2.24–2.67 Å. In the fourth 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 2.23–2.65 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.82 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.81 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one W6+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one W6+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+, one W6+, and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one W6+, and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one W6+, and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two Bi3+ atoms.},
doi = {10.17188/1746682},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1746682
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: