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Title: Materials Data on Sr3Li6Ta2O11 by Materials Project

Abstract

Li6Sr3Ta2O11 crystallizes in the orthorhombic Pmma 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 TaO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent TaO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Li–O bond distances ranging from 1.82–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent TaO5 trigonal bipyramids, an edgeedge with one TaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one TaO5 trigonal bipyramid, edges with two equivalent TaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and anmore » edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.81 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with eight LiO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.88–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with four equivalent LiO5 trigonal bipyramids. There are two shorter (2.01 Å) and four longer (2.03 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, three Sr2+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, three Sr2+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sr2+, and one Ta5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1208758
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; Sr3Li6Ta2O11; Li-O-Sr-Ta
OSTI Identifier:
1731853
DOI:
https://doi.org/10.17188/1731853

Citation Formats

The Materials Project. Materials Data on Sr3Li6Ta2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731853.
The Materials Project. Materials Data on Sr3Li6Ta2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1731853
The Materials Project. 2020. "Materials Data on Sr3Li6Ta2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1731853. https://www.osti.gov/servlets/purl/1731853. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1731853,
title = {Materials Data on Sr3Li6Ta2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6Sr3Ta2O11 crystallizes in the orthorhombic Pmma 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 TaO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent TaO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Li–O bond distances ranging from 1.82–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent TaO5 trigonal bipyramids, an edgeedge with one TaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one TaO5 trigonal bipyramid, edges with two equivalent TaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.81 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with eight LiO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.88–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with four equivalent LiO5 trigonal bipyramids. There are two shorter (2.01 Å) and four longer (2.03 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, three Sr2+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, three Sr2+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sr2+, and one Ta5+ atom.},
doi = {10.17188/1731853},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}