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Title: Materials Data on Ca2TaSbO6 by Materials Project

Abstract

Ca2TaSbO6 crystallizes in the monoclinic P2_1/m 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 2.27–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are four shorter (1.99 Å) and two longer (2.10 Å) Ta–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Sb–O bond distances ranging from 2.17–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Sb3+ atom. In the second O2- site,more » O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mvc-3970
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; Ca2TaSbO6; Ca-O-Sb-Ta
OSTI Identifier:
1320798
DOI:
https://doi.org/10.17188/1320798

Citation Formats

The Materials Project. Materials Data on Ca2TaSbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320798.
The Materials Project. Materials Data on Ca2TaSbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1320798
The Materials Project. 2020. "Materials Data on Ca2TaSbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1320798. https://www.osti.gov/servlets/purl/1320798. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1320798,
title = {Materials Data on Ca2TaSbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2TaSbO6 crystallizes in the monoclinic P2_1/m 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 2.27–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are four shorter (1.99 Å) and two longer (2.10 Å) Ta–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Sb–O bond distances ranging from 2.17–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra.},
doi = {10.17188/1320798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}