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Title: Materials Data on Ca2TaCrO6 by Materials Project

Abstract

Ca2CrTaO6 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 2.35–2.76 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ta5+, and one Cr3+ atom to form distorted corner-sharing OCa2TaCr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one Cr3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1214103
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; Ca2TaCrO6; Ca-Cr-O-Ta
OSTI Identifier:
1689350
DOI:
https://doi.org/10.17188/1689350

Citation Formats

The Materials Project. Materials Data on Ca2TaCrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689350.
The Materials Project. Materials Data on Ca2TaCrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1689350
The Materials Project. 2020. "Materials Data on Ca2TaCrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1689350. https://www.osti.gov/servlets/purl/1689350. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1689350,
title = {Materials Data on Ca2TaCrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2CrTaO6 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 2.35–2.76 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ta5+, and one Cr3+ atom to form distorted corner-sharing OCa2TaCr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one Cr3+ atom.},
doi = {10.17188/1689350},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}