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Title: Materials Data on Ca2UO5 by Materials Project

Abstract

Ca2UO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.99 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of U–O bond distances ranging from 2.03–2.24 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of U–O bond distances ranging from 1.98–2.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two U6+ atoms to form distorted corner-sharing OCa2U2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one U6+ atom. In themore » third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one U6+ atom.« less

Publication Date:
Other Number(s):
mp-17956
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; Ca2UO5; Ca-O-U
OSTI Identifier:
1192797
DOI:
https://doi.org/10.17188/1192797

Citation Formats

The Materials Project. Materials Data on Ca2UO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192797.
The Materials Project. Materials Data on Ca2UO5 by Materials Project. United States. doi:https://doi.org/10.17188/1192797
The Materials Project. 2020. "Materials Data on Ca2UO5 by Materials Project". United States. doi:https://doi.org/10.17188/1192797. https://www.osti.gov/servlets/purl/1192797. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1192797,
title = {Materials Data on Ca2UO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2UO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.99 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of U–O bond distances ranging from 2.03–2.24 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of U–O bond distances ranging from 1.98–2.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two U6+ atoms to form distorted corner-sharing OCa2U2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one U6+ atom.},
doi = {10.17188/1192797},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}