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

Title: Materials Data on Sr2CaUO6 by Materials Project

Abstract

Sr2CaUO6 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 2.51–3.13 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of U–O bond distances ranging from 2.09–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one U6+ atom to form distorted corner-sharing OSr2CaU tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one U6+ atom.

Authors:
Publication Date:
Other Number(s):
mp-14551
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; Sr2CaUO6; Ca-O-Sr-U
OSTI Identifier:
1190723
DOI:
https://doi.org/10.17188/1190723

Citation Formats

The Materials Project. Materials Data on Sr2CaUO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190723.
The Materials Project. Materials Data on Sr2CaUO6 by Materials Project. United States. doi:https://doi.org/10.17188/1190723
The Materials Project. 2020. "Materials Data on Sr2CaUO6 by Materials Project". United States. doi:https://doi.org/10.17188/1190723. https://www.osti.gov/servlets/purl/1190723. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1190723,
title = {Materials Data on Sr2CaUO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2CaUO6 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 2.51–3.13 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of U–O bond distances ranging from 2.09–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one U6+ atom to form distorted corner-sharing OSr2CaU tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one U6+ atom.},
doi = {10.17188/1190723},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}