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

Title: Materials Data on Ca2ScReO6 by Materials Project

Abstract

Ca2ScReO6 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.56–3.13 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. All Sc–O bond lengths are 2.05 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is two shorter (1.95 Å) and four longer (1.96 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom.

Publication Date:
Other Number(s):
mp-1214154
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; Ca2ScReO6; Ca-O-Re-Sc
OSTI Identifier:
1757667
DOI:
https://doi.org/10.17188/1757667

Citation Formats

The Materials Project. Materials Data on Ca2ScReO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757667.
The Materials Project. Materials Data on Ca2ScReO6 by Materials Project. United States. doi:https://doi.org/10.17188/1757667
The Materials Project. 2020. "Materials Data on Ca2ScReO6 by Materials Project". United States. doi:https://doi.org/10.17188/1757667. https://www.osti.gov/servlets/purl/1757667. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757667,
title = {Materials Data on Ca2ScReO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2ScReO6 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.56–3.13 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. All Sc–O bond lengths are 2.05 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is two shorter (1.95 Å) and four longer (1.96 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom.},
doi = {10.17188/1757667},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}