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 Li2TiV3O8 by Materials Project

Abstract

Li2TiV3O8 is Spinel-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are two shorter (2.00 Å) and two longer (2.02 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine VO6 octahedra.more » The corner-sharing octahedra tilt angles range from 55–62°. There are two shorter (2.00 Å) and two longer (2.02 Å) Li–O bond lengths. 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 six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. In the second Ti4+ site, 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 1.92–2.06 Å. There are six 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 1.95–2.01 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 TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.04–2.09 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 TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.07 Å. In the fourth 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 1.94–2.00 Å. In the fifth 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 TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.10 Å. In the sixth 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 TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. There are sixteen inequivalent O2- sites. In the first 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 six OLiV3 trigonal pyramids and an edgeedge with one OLiTiV2 trigonal pyramid. In the second 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 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 to one Li1+, one Ti4+, and two V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiV2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiV2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.33+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiV2 trigonal pyramids. In the eighth 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 ninth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiV2 trigonal pyramids. In the tenth 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 eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.33+ atoms. In the twelfth 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 five OLiTiV2 trigonal pyramids and edges with two OLiV3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiV2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiV2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1177856
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; Li2TiV3O8; Li-O-Ti-V
OSTI Identifier:
1664877
DOI:
https://doi.org/10.17188/1664877

Citation Formats

The Materials Project. Materials Data on Li2TiV3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664877.
Copy to clipboard
The Materials Project. Materials Data on Li2TiV3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1664877
Copy to clipboard
The Materials Project. 2020. "Materials Data on Li2TiV3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1664877. https://www.osti.gov/servlets/purl/1664877. Pub date:Wed Apr 29 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1664877,
title = {Materials Data on Li2TiV3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2TiV3O8 is Spinel-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are two shorter (2.00 Å) and two longer (2.02 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are two shorter (2.00 Å) and two longer (2.02 Å) Li–O bond lengths. 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 six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. In the second Ti4+ site, 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 1.92–2.06 Å. There are six 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 1.95–2.01 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 TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.04–2.09 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 TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.07 Å. In the fourth 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 1.94–2.00 Å. In the fifth 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 TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.10 Å. In the sixth 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 TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. There are sixteen inequivalent O2- sites. In the first 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 six OLiV3 trigonal pyramids and an edgeedge with one OLiTiV2 trigonal pyramid. In the second 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 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 to one Li1+, one Ti4+, and two V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiV2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiV2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.33+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiV2 trigonal pyramids. In the eighth 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 ninth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiV2 trigonal pyramids. In the tenth 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 eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.33+ atoms. In the twelfth 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 five OLiTiV2 trigonal pyramids and edges with two OLiV3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiV2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiV2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms.},
doi = {10.17188/1664877},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1664877
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: