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Title: Materials Data on Li2TiV3O8 by Materials Project

Abstract

Li2TiV3O8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. Theremore » are a spread of V–O bond distances ranging from 1.86–2.02 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form distorted corner-sharing OLiTiV2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three V+3.33+ atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form distorted OLiTiV2 trigonal pyramids that share corners with three OLiTiV2 trigonal pyramids and an edgeedge with one OLiV3 trigonal pyramid.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-775564
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; Li2TiV3O8; Li-O-Ti-V
OSTI Identifier:
1303263
DOI:
10.17188/1303263

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2TiV3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303263.
Persson, Kristin, & Project, Materials. Materials Data on Li2TiV3O8 by Materials Project. United States. doi:10.17188/1303263.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2TiV3O8 by Materials Project". United States. doi:10.17188/1303263. https://www.osti.gov/servlets/purl/1303263. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1303263,
title = {Materials Data on Li2TiV3O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2TiV3O8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form distorted corner-sharing OLiTiV2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three V+3.33+ atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form distorted OLiTiV2 trigonal pyramids that share corners with three OLiTiV2 trigonal pyramids and an edgeedge with one OLiV3 trigonal pyramid.},
doi = {10.17188/1303263},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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