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Title: Materials Data on Li7TaO6 by Materials Project

Abstract

Li7TaO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TaO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one TaO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–66°. There are a spread of Li–O bond distances ranging from 1.89–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TaO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one TaO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent TaO6 octahedra, andmore » edges with six LiO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.41 Å) Li–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.05 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ta5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28891
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; Li7TaO6; Li-O-Ta
OSTI Identifier:
1202967
DOI:
https://doi.org/10.17188/1202967

Citation Formats

The Materials Project. Materials Data on Li7TaO6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1202967.
The Materials Project. Materials Data on Li7TaO6 by Materials Project. United States. doi:https://doi.org/10.17188/1202967
The Materials Project. 2017. "Materials Data on Li7TaO6 by Materials Project". United States. doi:https://doi.org/10.17188/1202967. https://www.osti.gov/servlets/purl/1202967. Pub date:Sat May 20 00:00:00 EDT 2017
@article{osti_1202967,
title = {Materials Data on Li7TaO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li7TaO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TaO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one TaO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–66°. There are a spread of Li–O bond distances ranging from 1.89–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TaO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one TaO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent TaO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.41 Å) Li–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.05 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ta5+ atom.},
doi = {10.17188/1202967},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}