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Title: Materials Data on Li7Ti3(SiO6)2 by Materials Project

Abstract

Li7Ti3(SiO6)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent SiO6 octahedra, corners with three TiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with three TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent SiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Li–O bond lengths are 2.09 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent SiO6 octahedra, corners with three TiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with three TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tiltmore » angles range from 2–14°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ti–O bond lengths. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Si–O bond lengths are 1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Si4+ atoms to form a mixture of edge and corner-sharing OLi4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-766202
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; Li7Ti3(SiO6)2; Li-O-Si-Ti
OSTI Identifier:
1296731
DOI:
10.17188/1296731

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li7Ti3(SiO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296731.
Persson, Kristin, & Project, Materials. Materials Data on Li7Ti3(SiO6)2 by Materials Project. United States. doi:10.17188/1296731.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li7Ti3(SiO6)2 by Materials Project". United States. doi:10.17188/1296731. https://www.osti.gov/servlets/purl/1296731. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1296731,
title = {Materials Data on Li7Ti3(SiO6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li7Ti3(SiO6)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent SiO6 octahedra, corners with three TiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with three TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent SiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Li–O bond lengths are 2.09 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent SiO6 octahedra, corners with three TiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with three TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ti–O bond lengths. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Si–O bond lengths are 1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Si4+ atoms to form a mixture of edge and corner-sharing OLi4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.},
doi = {10.17188/1296731},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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