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Title: Materials Data on Ti3NbO8 by Materials Project

Abstract

Ti3NbO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (1.99 Å) and three longer (2.09 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Nb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Nb4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to threemore » equivalent Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-776082
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; Ti3NbO8; Nb-O-Ti
OSTI Identifier:
1304121
DOI:
https://doi.org/10.17188/1304121

Citation Formats

The Materials Project. Materials Data on Ti3NbO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304121.
The Materials Project. Materials Data on Ti3NbO8 by Materials Project. United States. doi:https://doi.org/10.17188/1304121
The Materials Project. 2020. "Materials Data on Ti3NbO8 by Materials Project". United States. doi:https://doi.org/10.17188/1304121. https://www.osti.gov/servlets/purl/1304121. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1304121,
title = {Materials Data on Ti3NbO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3NbO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (1.99 Å) and three longer (2.09 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Nb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Nb4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.},
doi = {10.17188/1304121},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}