Synthesis, crystal structure, and electronic structure of RbVSe2

Bin Deng; Fu Qiang Huang; Donald E. Ellis; James A. Ibers

doi:10.1016/j.jssc.2005.08.004

Synthesis, crystal structure, and electronic structure of RbVSe₂

Bin Deng, Fu Qiang Huang, Donald E. Ellis, James A. Ibers^*

^*Corresponding author for this work

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

1 Scopus citations

Abstract

RbVSe₂ has been synthesized at 773 K through the reaction of V and Se with a Rb₂Se₃ reactive flux. The compound crystallizes in the orthorhombic space group D_2h²⁴-Fddd with 16 formula units in a cell of dimensions a=5.6724(9)Å, b=13.648(2)Å, and c=24.181(4)Å at T=153K. The structure possesses infinite one-dimensional ∞1[VSe2-] chains of edge-sharing VSe₄ tetrahedra separated from the Rb⁺ ions. These ∞1[VSe2-] chains distort slightly to ∞1[V(1)V(2)Se42-] chains. The V-V distance within these chains is 2.8362(4) Å. First-principles total energy calculations indicate that a non-magnetic configuration for the V³⁺ cations is the most stable.

Original language	English (US)
Pages (from-to)	3251-3255
Number of pages	5
Journal	Journal of Solid State Chemistry
Volume	178
Issue number	11
DOIs	https://doi.org/10.1016/j.jssc.2005.08.004
State	Published - Nov 2005

Keywords

Crystal structure
Electronic structure
Rubidium vanadium diselenide
Synthesis

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.2005.08.004

Cite this

@article{71001762d1e04aa485649ca10fad6912,

title = "Synthesis, crystal structure, and electronic structure of RbVSe2",

abstract = "RbVSe2 has been synthesized at 773 K through the reaction of V and Se with a Rb2Se3 reactive flux. The compound crystallizes in the orthorhombic space group D2h24-Fddd with 16 formula units in a cell of dimensions a=5.6724(9){\AA}, b=13.648(2){\AA}, and c=24.181(4){\AA} at T=153K. The structure possesses infinite one-dimensional ∞1[VSe2-] chains of edge-sharing VSe4 tetrahedra separated from the Rb+ ions. These ∞1[VSe2-] chains distort slightly to ∞1[V(1)V(2)Se42-] chains. The V-V distance within these chains is 2.8362(4) {\AA}. First-principles total energy calculations indicate that a non-magnetic configuration for the V3+ cations is the most stable.",

keywords = "Crystal structure, Electronic structure, Rubidium vanadium diselenide, Synthesis",

author = "Bin Deng and Huang, {Fu Qiang} and Ellis, {Donald E.} and Ibers, {James A.}",

note = "Funding Information: This research was supported in part by US National Science Foundation Grant DMR00-96676 and the MRSEC program of the US National Science Foundation (DMR00-76097) at the Materials Research Center of Northwestern University. F.Q.H. acknowledges support from National Science Foundation of China Grant B010504-20471068.",

year = "2005",

month = nov,

doi = "10.1016/j.jssc.2005.08.004",

language = "English (US)",

volume = "178",

pages = "3251--3255",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

publisher = "Academic Press Inc.",

number = "11",

}

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T1 - Synthesis, crystal structure, and electronic structure of RbVSe2

AU - Deng, Bin

AU - Huang, Fu Qiang

AU - Ellis, Donald E.

AU - Ibers, James A.

N1 - Funding Information: This research was supported in part by US National Science Foundation Grant DMR00-96676 and the MRSEC program of the US National Science Foundation (DMR00-76097) at the Materials Research Center of Northwestern University. F.Q.H. acknowledges support from National Science Foundation of China Grant B010504-20471068.

PY - 2005/11

Y1 - 2005/11

N2 - RbVSe2 has been synthesized at 773 K through the reaction of V and Se with a Rb2Se3 reactive flux. The compound crystallizes in the orthorhombic space group D2h24-Fddd with 16 formula units in a cell of dimensions a=5.6724(9)Å, b=13.648(2)Å, and c=24.181(4)Å at T=153K. The structure possesses infinite one-dimensional ∞1[VSe2-] chains of edge-sharing VSe4 tetrahedra separated from the Rb+ ions. These ∞1[VSe2-] chains distort slightly to ∞1[V(1)V(2)Se42-] chains. The V-V distance within these chains is 2.8362(4) Å. First-principles total energy calculations indicate that a non-magnetic configuration for the V3+ cations is the most stable.

AB - RbVSe2 has been synthesized at 773 K through the reaction of V and Se with a Rb2Se3 reactive flux. The compound crystallizes in the orthorhombic space group D2h24-Fddd with 16 formula units in a cell of dimensions a=5.6724(9)Å, b=13.648(2)Å, and c=24.181(4)Å at T=153K. The structure possesses infinite one-dimensional ∞1[VSe2-] chains of edge-sharing VSe4 tetrahedra separated from the Rb+ ions. These ∞1[VSe2-] chains distort slightly to ∞1[V(1)V(2)Se42-] chains. The V-V distance within these chains is 2.8362(4) Å. First-principles total energy calculations indicate that a non-magnetic configuration for the V3+ cations is the most stable.

KW - Crystal structure

KW - Electronic structure

KW - Rubidium vanadium diselenide

KW - Synthesis

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