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Title: Materials Data on Cs2U6Pd4S17 by Materials Project

Abstract

Cs2U6Pd4S17 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.39–3.70 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of U–S bond distances ranging from 2.66–2.80 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.72 Å) and four longer (2.95 Å) U–S bond lengths. Pd2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.40 Å) Pd–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cs1+, two U4+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing SCsU2Pd trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Cs1+, three U4+, and one Pd2+ atom. In the third S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Cs1+ andmore » four equivalent U4+ atoms.« less

Publication Date:
Other Number(s):
mp-1196686
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; Cs2U6Pd4S17; Cs-Pd-S-U
OSTI Identifier:
1678627
DOI:
https://doi.org/10.17188/1678627

Citation Formats

The Materials Project. Materials Data on Cs2U6Pd4S17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678627.
The Materials Project. Materials Data on Cs2U6Pd4S17 by Materials Project. United States. doi:https://doi.org/10.17188/1678627
The Materials Project. 2020. "Materials Data on Cs2U6Pd4S17 by Materials Project". United States. doi:https://doi.org/10.17188/1678627. https://www.osti.gov/servlets/purl/1678627. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1678627,
title = {Materials Data on Cs2U6Pd4S17 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2U6Pd4S17 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.39–3.70 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of U–S bond distances ranging from 2.66–2.80 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.72 Å) and four longer (2.95 Å) U–S bond lengths. Pd2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.40 Å) Pd–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cs1+, two U4+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing SCsU2Pd trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Cs1+, three U4+, and one Pd2+ atom. In the third S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Cs1+ and four equivalent U4+ atoms.},
doi = {10.17188/1678627},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}