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Title: Materials Data on Cs2U(PdSe2)3 by Materials Project

Abstract

Cs2U(PdSe2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. All Cs–Se bond lengths are 3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.90–4.12 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.82 Å) and two longer (2.85 Å) U–Se bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cs1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCs3UPd2 octahedra. The corner-sharing octahedra tilt angles rangemore » from 27–83°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+, one U4+, and two Pd2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1191887
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; Cs2U(PdSe2)3; Cs-Pd-Se-U
OSTI Identifier:
1734139
DOI:
https://doi.org/10.17188/1734139

Citation Formats

The Materials Project. Materials Data on Cs2U(PdSe2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734139.
The Materials Project. Materials Data on Cs2U(PdSe2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1734139
The Materials Project. 2020. "Materials Data on Cs2U(PdSe2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1734139. https://www.osti.gov/servlets/purl/1734139. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1734139,
title = {Materials Data on Cs2U(PdSe2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2U(PdSe2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. All Cs–Se bond lengths are 3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.90–4.12 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.82 Å) and two longer (2.85 Å) U–Se bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cs1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCs3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 27–83°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+, one U4+, and two Pd2+ atoms.},
doi = {10.17188/1734139},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}