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Title: Materials Data on LiCaPrTeO6 by Materials Project

Abstract

LiCaPrTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Li–O bond distances ranging from 2.06–2.43 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.78 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There is five shorter (1.95 Å) and one longer (1.97 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ca2+, one Pr3+, and one Te6+ atom to form distorted corner-sharing OLiCaPrTe tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ca2+, one Pr3+, and one Te6+ atom. In themore » third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ca2+, one Pr3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ca2+, two equivalent Pr3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ca2+, two equivalent Pr3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Ca2+, one Pr3+, and one Te6+ atom to form distorted corner-sharing OLiCaPrTe tetrahedra.« less

Publication Date:
Other Number(s):
mp-40186
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; LiCaPrTeO6; Ca-Li-O-Pr-Te
OSTI Identifier:
1207764
DOI:
https://doi.org/10.17188/1207764

Citation Formats

The Materials Project. Materials Data on LiCaPrTeO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207764.
The Materials Project. Materials Data on LiCaPrTeO6 by Materials Project. United States. doi:https://doi.org/10.17188/1207764
The Materials Project. 2020. "Materials Data on LiCaPrTeO6 by Materials Project". United States. doi:https://doi.org/10.17188/1207764. https://www.osti.gov/servlets/purl/1207764. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1207764,
title = {Materials Data on LiCaPrTeO6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCaPrTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Li–O bond distances ranging from 2.06–2.43 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.78 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There is five shorter (1.95 Å) and one longer (1.97 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ca2+, one Pr3+, and one Te6+ atom to form distorted corner-sharing OLiCaPrTe tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ca2+, one Pr3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ca2+, one Pr3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ca2+, two equivalent Pr3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ca2+, two equivalent Pr3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Ca2+, one Pr3+, and one Te6+ atom to form distorted corner-sharing OLiCaPrTe tetrahedra.},
doi = {10.17188/1207764},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}