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Title: Materials Data on LiTi(Si2O5)2 by Materials Project

Abstract

LiTi(Si2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent TiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) Li–O bond length. Ti3+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. All Ti–O bond lengths are 1.92 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one TiO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one TiO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- ismore » bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-757716
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; LiTi(Si2O5)2; Li-O-Si-Ti
OSTI Identifier:
1290872
DOI:
10.17188/1290872

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiTi(Si2O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290872.
Persson, Kristin, & Project, Materials. Materials Data on LiTi(Si2O5)2 by Materials Project. United States. doi:10.17188/1290872.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiTi(Si2O5)2 by Materials Project". United States. doi:10.17188/1290872. https://www.osti.gov/servlets/purl/1290872. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290872,
title = {Materials Data on LiTi(Si2O5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiTi(Si2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent TiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) Li–O bond length. Ti3+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. All Ti–O bond lengths are 1.92 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one TiO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one TiO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.},
doi = {10.17188/1290872},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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