U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti3NbO8 by Materials Project
Abstract
Ti3NbO8 is Rutile-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-758428
- 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; Ti3NbO8; Nb-O-Ti
- OSTI Identifier:
- 1291081
- DOI:
- https://doi.org/10.17188/1291081
Citation Formats
The Materials Project. Materials Data on Ti3NbO8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291081.
The Materials Project. Materials Data on Ti3NbO8 by Materials Project. United States. doi:https://doi.org/10.17188/1291081
The Materials Project. 2020.
"Materials Data on Ti3NbO8 by Materials Project". United States. doi:https://doi.org/10.17188/1291081. https://www.osti.gov/servlets/purl/1291081. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291081,
title = {Materials Data on Ti3NbO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3NbO8 is Rutile-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Nb–O bond distances ranging from 2.00–2.06 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Nb–O bond distances ranging from 2.01–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb4+ atom.},
doi = {10.17188/1291081},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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