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Title: Materials Data on LiTi(SiO3)2 by Materials Project

Abstract

LiTiSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent TiO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.37 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded inmore » a distorted T-shaped geometry to one Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti3+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-11206
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; LiTi(SiO3)2; Li-O-Si-Ti
OSTI Identifier:
1187634
DOI:
https://doi.org/10.17188/1187634

Citation Formats

The Materials Project. Materials Data on LiTi(SiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187634.
The Materials Project. Materials Data on LiTi(SiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1187634
The Materials Project. 2020. "Materials Data on LiTi(SiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1187634. https://www.osti.gov/servlets/purl/1187634. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1187634,
title = {Materials Data on LiTi(SiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTiSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent TiO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.37 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti3+, and one Si4+ atom.},
doi = {10.17188/1187634},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}