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Title: Materials Data on Ba8U2PdSe16 by Materials Project

Abstract

Ba8PdU2Se12(Se2)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.21–3.61 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.22–3.77 Å. U6+ is bonded in an octahedral geometry to six Se2- atoms. There are four shorter (2.73 Å) and two longer (2.83 Å) U–Se bond lengths. Pd4+ is bonded in a distorted square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.55 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one U6+ atom. In the second Se2- site, Se2- is bonded to five Ba2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing SeBa5U octahedra. Themore » corner-sharing octahedra tilt angles range from 3–48°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Se2- atom. The Se–Se bond length is 2.43 Å. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Se2- atom. The Se–Se bond length is 2.44 Å. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+, one U6+, and one Pd4+ atom.« less

Publication Date:
Other Number(s):
mp-1195367
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; Ba8U2PdSe16; Ba-Pd-Se-U
OSTI Identifier:
1727252
DOI:
https://doi.org/10.17188/1727252

Citation Formats

The Materials Project. Materials Data on Ba8U2PdSe16 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727252.
The Materials Project. Materials Data on Ba8U2PdSe16 by Materials Project. United States. doi:https://doi.org/10.17188/1727252
The Materials Project. 2019. "Materials Data on Ba8U2PdSe16 by Materials Project". United States. doi:https://doi.org/10.17188/1727252. https://www.osti.gov/servlets/purl/1727252. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1727252,
title = {Materials Data on Ba8U2PdSe16 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8PdU2Se12(Se2)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.21–3.61 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.22–3.77 Å. U6+ is bonded in an octahedral geometry to six Se2- atoms. There are four shorter (2.73 Å) and two longer (2.83 Å) U–Se bond lengths. Pd4+ is bonded in a distorted square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.55 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one U6+ atom. In the second Se2- site, Se2- is bonded to five Ba2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing SeBa5U octahedra. The corner-sharing octahedra tilt angles range from 3–48°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Se2- atom. The Se–Se bond length is 2.43 Å. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Se2- atom. The Se–Se bond length is 2.44 Å. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+, one U6+, and one Pd4+ atom.},
doi = {10.17188/1727252},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}