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Title: Materials Data on Ba2U(Cu2Se3)2 by Materials Project

Abstract

Ba2U(Cu2Se3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.22–3.50 Å. U4+ is bonded to six Se2- atoms to form USe6 octahedra that share corners with four equivalent CuSe4 tetrahedra and edges with six CuSe4 tetrahedra. There are a spread of U–Se bond distances ranging from 2.83–2.88 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent USe6 octahedra, corners with two equivalent CuSe4 tetrahedra, an edgeedge with one USe6 octahedra, and edges with three CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–Se bond distances ranging from 2.43–2.61 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, edges with two equivalent USe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.58 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2-more » is bonded in a 7-coordinate geometry to two equivalent Ba2+, one U4+, and four Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one U4+, and two Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one U4+, and two Cu1+ atoms.« less

Publication Date:
Other Number(s):
mp-1192549
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; Ba2U(Cu2Se3)2; Ba-Cu-Se-U
OSTI Identifier:
1676947
DOI:
https://doi.org/10.17188/1676947

Citation Formats

The Materials Project. Materials Data on Ba2U(Cu2Se3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676947.
The Materials Project. Materials Data on Ba2U(Cu2Se3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1676947
The Materials Project. 2020. "Materials Data on Ba2U(Cu2Se3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1676947. https://www.osti.gov/servlets/purl/1676947. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1676947,
title = {Materials Data on Ba2U(Cu2Se3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2U(Cu2Se3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.22–3.50 Å. U4+ is bonded to six Se2- atoms to form USe6 octahedra that share corners with four equivalent CuSe4 tetrahedra and edges with six CuSe4 tetrahedra. There are a spread of U–Se bond distances ranging from 2.83–2.88 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent USe6 octahedra, corners with two equivalent CuSe4 tetrahedra, an edgeedge with one USe6 octahedra, and edges with three CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–Se bond distances ranging from 2.43–2.61 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, edges with two equivalent USe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.58 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Ba2+, one U4+, and four Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one U4+, and two Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one U4+, and two Cu1+ atoms.},
doi = {10.17188/1676947},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}