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Title: Materials Data on Ca3TeO6 by Materials Project

Abstract

Ca3TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.04 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Ca–O bond distances ranging from 2.28–2.36 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Te6+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one Te6+ atom to form distorted corner-sharing OCa3Te tetrahedra.

Publication Date:
Other Number(s):
mp-5279
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; Ca3TeO6; Ca-O-Te
OSTI Identifier:
1263176
DOI:
10.17188/1263176

Citation Formats

The Materials Project. Materials Data on Ca3TeO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263176.
The Materials Project. Materials Data on Ca3TeO6 by Materials Project. United States. doi:10.17188/1263176.
The Materials Project. 2020. "Materials Data on Ca3TeO6 by Materials Project". United States. doi:10.17188/1263176. https://www.osti.gov/servlets/purl/1263176. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1263176,
title = {Materials Data on Ca3TeO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.04 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Ca–O bond distances ranging from 2.28–2.36 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Te6+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one Te6+ atom to form distorted corner-sharing OCa3Te tetrahedra.},
doi = {10.17188/1263176},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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