DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca2ScTaO6 by Materials Project

Abstract

Ca2ScTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.82 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. All Sc–O bond lengths are 2.12 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Sc3+, and one Ta5+ atom to form distorted corner-sharing OCa2ScTa tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sc3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sc3+, and one Ta5+ atom.

Publication Date:
Other Number(s):
mp-1214081
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; Ca2ScTaO6; Ca-O-Sc-Ta
OSTI Identifier:
1707463
DOI:
https://doi.org/10.17188/1707463

Citation Formats

The Materials Project. Materials Data on Ca2ScTaO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707463.
The Materials Project. Materials Data on Ca2ScTaO6 by Materials Project. United States. doi:https://doi.org/10.17188/1707463
The Materials Project. 2020. "Materials Data on Ca2ScTaO6 by Materials Project". United States. doi:https://doi.org/10.17188/1707463. https://www.osti.gov/servlets/purl/1707463. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1707463,
title = {Materials Data on Ca2ScTaO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2ScTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.82 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. All Sc–O bond lengths are 2.12 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Sc3+, and one Ta5+ atom to form distorted corner-sharing OCa2ScTa tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sc3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sc3+, and one Ta5+ atom.},
doi = {10.17188/1707463},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}