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Title: Materials Data on Sr2CaTeO6 by Materials Project

Abstract

Sr2CaTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.95 Å. 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 25–28°. There are four shorter (2.31 Å) and two longer (2.33 Å) Ca–O bond lengths. 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 25–28°. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one Te6+ atom to form distorted corner-sharing OSr2CaTe tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Te6+ atom.

Publication Date:
Other Number(s):
mp-11982
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; Sr2CaTeO6; Ca-O-Sr-Te
OSTI Identifier:
1188491
DOI:
https://doi.org/10.17188/1188491

Citation Formats

The Materials Project. Materials Data on Sr2CaTeO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188491.
The Materials Project. Materials Data on Sr2CaTeO6 by Materials Project. United States. doi:https://doi.org/10.17188/1188491
The Materials Project. 2020. "Materials Data on Sr2CaTeO6 by Materials Project". United States. doi:https://doi.org/10.17188/1188491. https://www.osti.gov/servlets/purl/1188491. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1188491,
title = {Materials Data on Sr2CaTeO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2CaTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.95 Å. 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 25–28°. There are four shorter (2.31 Å) and two longer (2.33 Å) Ca–O bond lengths. 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 25–28°. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one Te6+ atom to form distorted corner-sharing OSr2CaTe tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Te6+ atom.},
doi = {10.17188/1188491},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}