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Title: Materials Data on Li2CaTa2O7 by Materials Project

Abstract

Li2CaTa2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Li–O bond distances ranging from 1.99–2.30 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.65 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6more » octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ta–O bond distances ranging from 1.89–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ta–O bond distances ranging from 1.89–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ca2+, and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two Ta5+ atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent OCa2Ta2 tetrahedra and a cornercorner with one OLi4Ta trigonal bipyramid. In the sixth O2- site, O2- is bonded to four Li1+ and one Ta5+ atom to form distorted OLi4Ta trigonal bipyramids that share a cornercorner with one OCa2Ta2 tetrahedra and corners with four equivalent OLi4Ta trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ta5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194523
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; Li2CaTa2O7; Ca-Li-O-Ta
OSTI Identifier:
1704984
DOI:
https://doi.org/10.17188/1704984

Citation Formats

The Materials Project. Materials Data on Li2CaTa2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1704984.
The Materials Project. Materials Data on Li2CaTa2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1704984
The Materials Project. 2020. "Materials Data on Li2CaTa2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1704984. https://www.osti.gov/servlets/purl/1704984. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1704984,
title = {Materials Data on Li2CaTa2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CaTa2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Li–O bond distances ranging from 1.99–2.30 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.65 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ta–O bond distances ranging from 1.89–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ta–O bond distances ranging from 1.89–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ca2+, and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two Ta5+ atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent OCa2Ta2 tetrahedra and a cornercorner with one OLi4Ta trigonal bipyramid. In the sixth O2- site, O2- is bonded to four Li1+ and one Ta5+ atom to form distorted OLi4Ta trigonal bipyramids that share a cornercorner with one OCa2Ta2 tetrahedra and corners with four equivalent OLi4Ta trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ta5+ atom.},
doi = {10.17188/1704984},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}