Mercury bismuth chalcohalides, Hg3Q2Bi 2Cl8 (Q = S, Se, Te)

Syntheses, crystal structures, band structures, and optical properties

Arief C. Wibowo, Christos D. Malliakas, Duck Young Chung, Jino Im, Arthur J Freeman, Mercouri G Kanatzidis

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Three quaternary mercury bismuth chalcohalides, Hg3Q 2Bi2Cl8 (Q = S, Se, Te), are reported along with their syntheses, crystal structures, electronic band structures, and optical properties. The compounds are structurally similar with a layer comprised of a hole perforated sheet network of [Hg3Q 2]2+ (Q = S and Te) that forms by fused cyclohexane, chairlike Hg6Q6 rings. The cationic charge in the network is balanced by edge-sharing monocapped trigonal-prismatic anions of [Bi 2Cl8]2- that form a two-dimensional network located between layers. Compound 1, Hg3S2Bi 2Cl8, crystallizes in the monoclinic space group C12/m1 with a = 12.9381(9) Å, b = 7.3828(6) Å, c = 9.2606(6) Å, and β = 116.641(5). Compound 2, Hg3Te2Bi 2Cl8, crystallizes in the monoclinic space group C12/c1 with a = 17.483(4) Å, b = 7.684(2) Å, c = 13.415(3) Å, and β = 104.72(3). The crystals of the Hg3Se2Bi 2Cl8 analogue exhibit complex modulations and structural disorder, which complicated its structural refinement. Compounds 1 and 2 melt incongruently and show band gaps of 3.26 and 2.80 eV, respectively, which are in a good agreement with those from band-structure density functional theory calculations.

Original languageEnglish
Pages (from-to)2973-2979
Number of pages7
JournalInorganic Chemistry
Volume52
Issue number6
DOIs
Publication statusPublished - Mar 18 2013

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Bismuth
Mercury
Band structure
bismuth
Optical properties
Crystal structure
optical properties
crystal structure
synthesis
Density functional theory
Anions
Energy gap
Modulation
cyclohexane
Crystals
disorders
analogs
density functional theory
anions
modulation

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

Cite this

Mercury bismuth chalcohalides, Hg3Q2Bi 2Cl8 (Q = S, Se, Te) : Syntheses, crystal structures, band structures, and optical properties. / Wibowo, Arief C.; Malliakas, Christos D.; Chung, Duck Young; Im, Jino; Freeman, Arthur J; Kanatzidis, Mercouri G.

In: Inorganic Chemistry, Vol. 52, No. 6, 18.03.2013, p. 2973-2979.

Research output: Contribution to journalArticle

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abstract = "Three quaternary mercury bismuth chalcohalides, Hg3Q 2Bi2Cl8 (Q = S, Se, Te), are reported along with their syntheses, crystal structures, electronic band structures, and optical properties. The compounds are structurally similar with a layer comprised of a hole perforated sheet network of [Hg3Q 2]2+ (Q = S and Te) that forms by fused cyclohexane, chairlike Hg6Q6 rings. The cationic charge in the network is balanced by edge-sharing monocapped trigonal-prismatic anions of [Bi 2Cl8]2- that form a two-dimensional network located between layers. Compound 1, Hg3S2Bi 2Cl8, crystallizes in the monoclinic space group C12/m1 with a = 12.9381(9) {\AA}, b = 7.3828(6) {\AA}, c = 9.2606(6) {\AA}, and β = 116.641(5). Compound 2, Hg3Te2Bi 2Cl8, crystallizes in the monoclinic space group C12/c1 with a = 17.483(4) {\AA}, b = 7.684(2) {\AA}, c = 13.415(3) {\AA}, and β = 104.72(3). The crystals of the Hg3Se2Bi 2Cl8 analogue exhibit complex modulations and structural disorder, which complicated its structural refinement. Compounds 1 and 2 melt incongruently and show band gaps of 3.26 and 2.80 eV, respectively, which are in a good agreement with those from band-structure density functional theory calculations.",
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N2 - Three quaternary mercury bismuth chalcohalides, Hg3Q 2Bi2Cl8 (Q = S, Se, Te), are reported along with their syntheses, crystal structures, electronic band structures, and optical properties. The compounds are structurally similar with a layer comprised of a hole perforated sheet network of [Hg3Q 2]2+ (Q = S and Te) that forms by fused cyclohexane, chairlike Hg6Q6 rings. The cationic charge in the network is balanced by edge-sharing monocapped trigonal-prismatic anions of [Bi 2Cl8]2- that form a two-dimensional network located between layers. Compound 1, Hg3S2Bi 2Cl8, crystallizes in the monoclinic space group C12/m1 with a = 12.9381(9) Å, b = 7.3828(6) Å, c = 9.2606(6) Å, and β = 116.641(5). Compound 2, Hg3Te2Bi 2Cl8, crystallizes in the monoclinic space group C12/c1 with a = 17.483(4) Å, b = 7.684(2) Å, c = 13.415(3) Å, and β = 104.72(3). The crystals of the Hg3Se2Bi 2Cl8 analogue exhibit complex modulations and structural disorder, which complicated its structural refinement. Compounds 1 and 2 melt incongruently and show band gaps of 3.26 and 2.80 eV, respectively, which are in a good agreement with those from band-structure density functional theory calculations.

AB - Three quaternary mercury bismuth chalcohalides, Hg3Q 2Bi2Cl8 (Q = S, Se, Te), are reported along with their syntheses, crystal structures, electronic band structures, and optical properties. The compounds are structurally similar with a layer comprised of a hole perforated sheet network of [Hg3Q 2]2+ (Q = S and Te) that forms by fused cyclohexane, chairlike Hg6Q6 rings. The cationic charge in the network is balanced by edge-sharing monocapped trigonal-prismatic anions of [Bi 2Cl8]2- that form a two-dimensional network located between layers. Compound 1, Hg3S2Bi 2Cl8, crystallizes in the monoclinic space group C12/m1 with a = 12.9381(9) Å, b = 7.3828(6) Å, c = 9.2606(6) Å, and β = 116.641(5). Compound 2, Hg3Te2Bi 2Cl8, crystallizes in the monoclinic space group C12/c1 with a = 17.483(4) Å, b = 7.684(2) Å, c = 13.415(3) Å, and β = 104.72(3). The crystals of the Hg3Se2Bi 2Cl8 analogue exhibit complex modulations and structural disorder, which complicated its structural refinement. Compounds 1 and 2 melt incongruently and show band gaps of 3.26 and 2.80 eV, respectively, which are in a good agreement with those from band-structure density functional theory calculations.

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