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Title: Materials Data on Li2TiSiO5 by Materials Project

Abstract

Li2TiSiO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.09 Å) and two longer (2.48 Å) Li–O bond lengths. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.72 Å) and four longer (1.99 Å) Ti–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Li1+ and one Ti4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2TiSi trigonal pyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6332
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; Li2TiSiO5; Li-O-Si-Ti
OSTI Identifier:
1279365
DOI:
10.17188/1279365

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2TiSiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279365.
Persson, Kristin, & Project, Materials. Materials Data on Li2TiSiO5 by Materials Project. United States. doi:10.17188/1279365.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2TiSiO5 by Materials Project". United States. doi:10.17188/1279365. https://www.osti.gov/servlets/purl/1279365. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1279365,
title = {Materials Data on Li2TiSiO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2TiSiO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.09 Å) and two longer (2.48 Å) Li–O bond lengths. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.72 Å) and four longer (1.99 Å) Ti–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Li1+ and one Ti4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2TiSi trigonal pyramids.},
doi = {10.17188/1279365},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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