Synthesis, crystal structure, resistivity, and electronic structure of the U(V) quaternary polyselenide Ba8PdU2Se12(Se2)2

Jai Prakash; Adel Mesbah; Sébastien Lebègue; Christos D. Malliakas; James A. Ibers

doi:10.1016/j.jssc.2015.06.033

Synthesis, crystal structure, resistivity, and electronic structure of the U(V) quaternary polyselenide Ba₈PdU₂Se₁₂(Se₂)₂

Jai Prakash, Adel Mesbah, Sébastien Lebègue, Christos D. Malliakas, James A. Ibers^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

Abstract A new quaternary uranium(V) selenide, Ba₈PdU₂Se₁₂(Se₂)₂, has been synthesized by reaction of elements at 1173 K. A single-crystal X-ray diffraction study shows that the compound crystallizes in a new structure type with two formula units in space group D2h12-Pnnm of the orthorhombic crystal system with cell constants of a=9.490(1), b=12.240(2), and c=13.780(3) Å. Its crystal structure consists of ^PdU2Se1212- units where U atoms are coordinated to six Se atoms in octahedral geometry and Pd atoms are coordinated to four Se atoms in square-planar geometry. These ^PdU2Se1212- units are separated by Ba to result in a salt-like crystal structure. This compound also contains Se22- dimers that are part of Ba coordination polyhedra. The formula charge balances as (Ba²⁺)₈(Pd²⁺)(U⁵⁺)₂(Se^2-)₁₂(Se22-)₂. Theoretical calculations predict antiferromagnetic semiconducting behavior for this compound with a band gap of 1.6 eV. Temperature-dependent four-probe resistivity measurements on single crystal confirm the semiconducting nature with an activation energy of 0.18(1) eV.

Original language	English (US)
Article number	18961
Pages (from-to)	70-74
Number of pages	5
Journal	Journal of Solid State Chemistry
Volume	230
DOIs	https://doi.org/10.1016/j.jssc.2015.06.033
State	Published - Jul 8 2015

Funding

Use was made of the IMSERC X-ray Facility at Northwestern University, supported by the International Institute of Nanotechnology (IIN) . S.L. acknowledges HPC resources from GENCI-CCRT/CINES (Grant x2015-085106). C.D.M. was supported by the U. S. Department of Energy, Office of Basic Energy Sciences , under Contract DE-AC02-06CH11357 . Appendix A

Keywords

Crystal structure
Resistivity studies
Synthesis
Uranium(V) selenide

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Condensed Matter Physics
Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

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10.1016/j.jssc.2015.06.033

Cite this

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title = "Synthesis, crystal structure, resistivity, and electronic structure of the U(V) quaternary polyselenide Ba8PdU2Se12(Se2)2",

abstract = "Abstract A new quaternary uranium(V) selenide, Ba8PdU2Se12(Se2)2, has been synthesized by reaction of elements at 1173 K. A single-crystal X-ray diffraction study shows that the compound crystallizes in a new structure type with two formula units in space group D2h12-Pnnm of the orthorhombic crystal system with cell constants of a=9.490(1), b=12.240(2), and c=13.780(3) {\AA}. Its crystal structure consists of PdU2Se1212- units where U atoms are coordinated to six Se atoms in octahedral geometry and Pd atoms are coordinated to four Se atoms in square-planar geometry. These PdU2Se1212- units are separated by Ba to result in a salt-like crystal structure. This compound also contains Se22- dimers that are part of Ba coordination polyhedra. The formula charge balances as (Ba2+)8(Pd2+)(U5+)2(Se2-)12(Se22-)2. Theoretical calculations predict antiferromagnetic semiconducting behavior for this compound with a band gap of 1.6 eV. Temperature-dependent four-probe resistivity measurements on single crystal confirm the semiconducting nature with an activation energy of 0.18(1) eV.",

keywords = "Crystal structure, Resistivity studies, Synthesis, Uranium(V) selenide",

author = "Jai Prakash and Adel Mesbah and S{\'e}bastien Leb{\`e}gue and Malliakas, {Christos D.} and Ibers, {James A.}",

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T1 - Synthesis, crystal structure, resistivity, and electronic structure of the U(V) quaternary polyselenide Ba8PdU2Se12(Se2)2

AU - Prakash, Jai

AU - Mesbah, Adel

AU - Lebègue, Sébastien

AU - Malliakas, Christos D.

AU - Ibers, James A.

PY - 2015/7/8

Y1 - 2015/7/8

N2 - Abstract A new quaternary uranium(V) selenide, Ba8PdU2Se12(Se2)2, has been synthesized by reaction of elements at 1173 K. A single-crystal X-ray diffraction study shows that the compound crystallizes in a new structure type with two formula units in space group D2h12-Pnnm of the orthorhombic crystal system with cell constants of a=9.490(1), b=12.240(2), and c=13.780(3) Å. Its crystal structure consists of PdU2Se1212- units where U atoms are coordinated to six Se atoms in octahedral geometry and Pd atoms are coordinated to four Se atoms in square-planar geometry. These PdU2Se1212- units are separated by Ba to result in a salt-like crystal structure. This compound also contains Se22- dimers that are part of Ba coordination polyhedra. The formula charge balances as (Ba2+)8(Pd2+)(U5+)2(Se2-)12(Se22-)2. Theoretical calculations predict antiferromagnetic semiconducting behavior for this compound with a band gap of 1.6 eV. Temperature-dependent four-probe resistivity measurements on single crystal confirm the semiconducting nature with an activation energy of 0.18(1) eV.

AB - Abstract A new quaternary uranium(V) selenide, Ba8PdU2Se12(Se2)2, has been synthesized by reaction of elements at 1173 K. A single-crystal X-ray diffraction study shows that the compound crystallizes in a new structure type with two formula units in space group D2h12-Pnnm of the orthorhombic crystal system with cell constants of a=9.490(1), b=12.240(2), and c=13.780(3) Å. Its crystal structure consists of PdU2Se1212- units where U atoms are coordinated to six Se atoms in octahedral geometry and Pd atoms are coordinated to four Se atoms in square-planar geometry. These PdU2Se1212- units are separated by Ba to result in a salt-like crystal structure. This compound also contains Se22- dimers that are part of Ba coordination polyhedra. The formula charge balances as (Ba2+)8(Pd2+)(U5+)2(Se2-)12(Se22-)2. Theoretical calculations predict antiferromagnetic semiconducting behavior for this compound with a band gap of 1.6 eV. Temperature-dependent four-probe resistivity measurements on single crystal confirm the semiconducting nature with an activation energy of 0.18(1) eV.

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