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Title: Materials Data on Ti3V2O9 by Materials Project

Abstract

Ti3V2O9 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 TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.85–2.00 Å. V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent V3+ atoms. In the thirdmore » O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one V3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one V3+ atom. In the fifth O2- site, O2- is bonded to one Ti4+ and three equivalent V3+ atoms to form a mixture of distorted corner and edge-sharing OTiV3 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1179324
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; Ti3V2O9; O-Ti-V
OSTI Identifier:
1757738
DOI:
https://doi.org/10.17188/1757738

Citation Formats

The Materials Project. Materials Data on Ti3V2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757738.
The Materials Project. Materials Data on Ti3V2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1757738
The Materials Project. 2020. "Materials Data on Ti3V2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1757738. https://www.osti.gov/servlets/purl/1757738. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757738,
title = {Materials Data on Ti3V2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3V2O9 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 TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.85–2.00 Å. V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one V3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one V3+ atom. In the fifth O2- site, O2- is bonded to one Ti4+ and three equivalent V3+ atoms to form a mixture of distorted corner and edge-sharing OTiV3 trigonal pyramids.},
doi = {10.17188/1757738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}