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Title: Materials Data on K4BaU3O12 by Materials Project

Abstract

BaK4U3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, faces with two equivalent BaO6 octahedra, and faces with six equivalent UO6 octahedra. There are six shorter (3.15 Å) and six longer (3.17 Å) K–O bond lengths. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.53 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four equivalent UO6 octahedra, and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.23 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded inmore » a 2-coordinate geometry to four equivalent K1+, one Ba2+, and one U6+ atom.« less

Publication Date:
Other Number(s):
mp-19965
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; K4BaU3O12; Ba-K-O-U
OSTI Identifier:
1195148
DOI:
https://doi.org/10.17188/1195148

Citation Formats

The Materials Project. Materials Data on K4BaU3O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1195148.
The Materials Project. Materials Data on K4BaU3O12 by Materials Project. United States. doi:https://doi.org/10.17188/1195148
The Materials Project. 2020. "Materials Data on K4BaU3O12 by Materials Project". United States. doi:https://doi.org/10.17188/1195148. https://www.osti.gov/servlets/purl/1195148. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1195148,
title = {Materials Data on K4BaU3O12 by Materials Project},
author = {The Materials Project},
abstractNote = {BaK4U3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, faces with two equivalent BaO6 octahedra, and faces with six equivalent UO6 octahedra. There are six shorter (3.15 Å) and six longer (3.17 Å) K–O bond lengths. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.53 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four equivalent UO6 octahedra, and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.23 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Ba2+, and one U6+ atom.},
doi = {10.17188/1195148},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}