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

Abstract

LiTiSi2O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six SiO4 tetrahedra, edges with three equivalent TiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.52 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six 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 1.98–2.13 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 corners with three equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–76°. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, 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,more » and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-757419
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(SiO3)2; Li-O-Si-Ti
OSTI Identifier:
1290804
DOI:
10.17188/1290804

Citation Formats

The Materials Project. Materials Data on LiTi(SiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290804.
The Materials Project. Materials Data on LiTi(SiO3)2 by Materials Project. United States. doi:10.17188/1290804.
The Materials Project. 2020. "Materials Data on LiTi(SiO3)2 by Materials Project". United States. doi:10.17188/1290804. https://www.osti.gov/servlets/purl/1290804. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290804,
title = {Materials Data on LiTi(SiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTiSi2O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six SiO4 tetrahedra, edges with three equivalent TiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.52 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six 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 1.98–2.13 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 corners with three equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–76°. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, 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 30–59°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms.},
doi = {10.17188/1290804},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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