Synthesis, crystal and band structures, and properties of a new supramolecular complex (Hg2As)2(CdI4)

Jian Ping Zou; Dong Sheng Wu; Shu Ping Huang; Jing Zhu; Guo Cong Guo; Jin Shun Huang

doi:10.1016/j.jssc.2006.11.018

Synthesis, crystal and band structures, and properties of a new supramolecular complex (Hg₂As)₂(CdI₄)

Jian Ping Zou, Dong Sheng Wu, Shu Ping Huang, Jing Zhu, Guo Cong Guo, Jin Shun Huang

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

15 Scopus citations

Abstract

A new quaternary supramolecular complex (Hg₂As)₂ (CdI₄) (1) has been prepared by the solid-state reaction and structurally characterized by single crystal X-ray diffraction analysis. Compound 1 crystallizes in the space group P2₁ of the monoclinic system with two formula units in a cell: a=7.945(4), b=12.934(6), c=8.094(4) Å, β=116.898°(1), V=741.7(6) Å³. The structure of 1 is characterized by a tridymite-like three-dimensional cationic framework, which is composed of mercury and arsenic atoms, with the channels being occupied by discrete CdI₄^2- tetrahedral guest-anions. The optical properties were investigated in terms of the diffuse reflectance and Fourier transform infrared spectra. The electronic band structure along with density of states (DOS) calculated by DFT method indicates that the present compound is a semiconductor with a direct band gap, and that the optical absorption is mainly originated from the charge transitions from I-5p and As-4p to Cd-5s and Hg-6s states.

Original language	English (US)
Pages (from-to)	805-811
Number of pages	7
Journal	Journal of Solid State Chemistry
Volume	180
Issue number	3
DOIs	https://doi.org/10.1016/j.jssc.2006.11.018
State	Published - Mar 2007
Externally published	Yes

Bibliographical note

Funding Information:
We gratefully acknowledge the financial support of the NSF of China (20571075, 20521101), the NSF for Distinguished Young Scientist of China (20425104), and the NSF of CAS (KJCX2-SW-h05).

Keywords

Band structure
Energy gap
Optical properties
Pnictide
Solid-state reaction
Supramolecular chemistry

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title = "Synthesis, crystal and band structures, and properties of a new supramolecular complex (Hg2As)2(CdI4)",

abstract = "A new quaternary supramolecular complex (Hg2As)2 (CdI4) (1) has been prepared by the solid-state reaction and structurally characterized by single crystal X-ray diffraction analysis. Compound 1 crystallizes in the space group P21 of the monoclinic system with two formula units in a cell: a=7.945(4), b=12.934(6), c=8.094(4) {\AA}, β=116.898°(1), V=741.7(6) {\AA}3. The structure of 1 is characterized by a tridymite-like three-dimensional cationic framework, which is composed of mercury and arsenic atoms, with the channels being occupied by discrete CdI42- tetrahedral guest-anions. The optical properties were investigated in terms of the diffuse reflectance and Fourier transform infrared spectra. The electronic band structure along with density of states (DOS) calculated by DFT method indicates that the present compound is a semiconductor with a direct band gap, and that the optical absorption is mainly originated from the charge transitions from I-5p and As-4p to Cd-5s and Hg-6s states.",

keywords = "Band structure, Energy gap, Optical properties, Pnictide, Solid-state reaction, Supramolecular chemistry",

author = "Zou, {Jian Ping} and Wu, {Dong Sheng} and Huang, {Shu Ping} and Jing Zhu and Guo, {Guo Cong} and Huang, {Jin Shun}",

note = "Funding Information: We gratefully acknowledge the financial support of the NSF of China (20571075, 20521101), the NSF for Distinguished Young Scientist of China (20425104), and the NSF of CAS (KJCX2-SW-h05). ",

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AU - Wu, Dong Sheng

AU - Huang, Shu Ping

AU - Zhu, Jing

AU - Guo, Guo Cong

AU - Huang, Jin Shun

N1 - Funding Information: We gratefully acknowledge the financial support of the NSF of China (20571075, 20521101), the NSF for Distinguished Young Scientist of China (20425104), and the NSF of CAS (KJCX2-SW-h05).

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N2 - A new quaternary supramolecular complex (Hg2As)2 (CdI4) (1) has been prepared by the solid-state reaction and structurally characterized by single crystal X-ray diffraction analysis. Compound 1 crystallizes in the space group P21 of the monoclinic system with two formula units in a cell: a=7.945(4), b=12.934(6), c=8.094(4) Å, β=116.898°(1), V=741.7(6) Å3. The structure of 1 is characterized by a tridymite-like three-dimensional cationic framework, which is composed of mercury and arsenic atoms, with the channels being occupied by discrete CdI42- tetrahedral guest-anions. The optical properties were investigated in terms of the diffuse reflectance and Fourier transform infrared spectra. The electronic band structure along with density of states (DOS) calculated by DFT method indicates that the present compound is a semiconductor with a direct band gap, and that the optical absorption is mainly originated from the charge transitions from I-5p and As-4p to Cd-5s and Hg-6s states.

AB - A new quaternary supramolecular complex (Hg2As)2 (CdI4) (1) has been prepared by the solid-state reaction and structurally characterized by single crystal X-ray diffraction analysis. Compound 1 crystallizes in the space group P21 of the monoclinic system with two formula units in a cell: a=7.945(4), b=12.934(6), c=8.094(4) Å, β=116.898°(1), V=741.7(6) Å3. The structure of 1 is characterized by a tridymite-like three-dimensional cationic framework, which is composed of mercury and arsenic atoms, with the channels being occupied by discrete CdI42- tetrahedral guest-anions. The optical properties were investigated in terms of the diffuse reflectance and Fourier transform infrared spectra. The electronic band structure along with density of states (DOS) calculated by DFT method indicates that the present compound is a semiconductor with a direct band gap, and that the optical absorption is mainly originated from the charge transitions from I-5p and As-4p to Cd-5s and Hg-6s states.

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