10.1021/ic025936i.s001
Hong-Wei Ma
Hong-Wei
Ma
Guo
Guo
Ming-Sheng Wang
Ming-Sheng
Wang
GuoZhou
GuoZhou
Shan-Hou Lin
Shan-Hou
Lin
Zhen-Chao Dong
Zhen-Chao
Dong
Jin-Shun Huang
Jin-Shun
Huang
K<sub>2</sub>MM‘<sub>3</sub>Se<sub>6</sub> (M = Cu, Ag; M‘ = Ga, In), A New Series of Metal
Chalcogenides with Chain−Sublayer−Chain
Slabs: <sub>∞</sub><sup>1</sup>[M‘Se<sub>4</sub>]−<sub>∞</sub><sup>2</sup>[(MSe<sub>4</sub>)(M‘Se<sub>4</sub>)]−<sub>∞</sub><sup>1</sup>[M‘Se<sub>4</sub>]
American Chemical Society
2003
formula units
1.64 eV
K 2 AgIn 3 Se 6
isostructural compounds
Compounds 1
K 2 CuIn 3 Se 6
MM
Optical absorption spectra
corner-sharing tetrahedral chains
alternative corner-sharing mixed-metal tetrahedra
cell applications
novel isostructural metal chalcogenides
reactive flux technique
compounds 1
New Series
Metal Chalcogenides
IR spectra show
2003-01-24 00:00:00
Dataset
https://acs.figshare.com/articles/dataset/K_sub_2_sub_MM_sub_3_sub_Se_sub_6_sub_M_Cu_Ag_M_Ga_In_A_New_Series_of_Metal_Chalcogenides_with_Chain_Sublayer_Chain_Slabs_sub_sub_sup_1_sup_M_Se_sub_4_sub_sub_sub_sup_2_sup_MSe_sub_4_sub_M_Se_sub_4_sub_sub_sub_sup_1_sup_M_Se_sub_4_sub_/4008354
A new series of novel isostructural metal chalcogenides, K<sub>2</sub>CuIn<sub>3</sub>Se<sub>6</sub> (<b>1</b>), K<sub>2</sub>CuGa<sub>3</sub>Se<sub>6</sub> (<b>2</b>), and K<sub>2</sub>AgIn<sub>3</sub>Se<sub>6</sub> (<b>3</b>),
were obtained by a reactive flux technique and structurally characterized. Compounds <b>1</b>, <b>2</b>, and <b>3</b> crystallize in the
space group <i>C</i>2/<i>c</i> of the monoclinic system with eight formula units in a cell: <i>a</i> = 11.445(2) Å, <i>b</i> = 11.495(2) Å,
<i>c</i> = 21.263(4) Å, <i>β</i> = 97.68(3)°, <i>V</i> = 2772(1) Å<sup>3</sup>, R1/wR2 = 0.0676/0.1652 for <b>1</b>; <i>a</i> = 11.031(2) Å, <i>b</i> = 11.050(4)
Å, <i>c</i> = 20.808(7) Å, <i>β</i> = 97.71(2)°, <i>V</i> = 2513(1) Å<sup>3</sup>, R1/wR2 = 0.0301/0.0511 for <b>2</b>; and <i>a</i> = 11.633(1) Å, <i>b</i> =
11.587(1) Å, <i>c</i> = 21.355(1) Å, <i>β</i> = 98.010(8)°, <i>V</i> = 2850.4(4) Å<sup>3</sup>, R1/wR2 = 0.0471/0.0732 for <b>3</b>. These isostructural
compounds are characterized by a chain−sublayer−chain slab structure. The sublayer, composed of alternative
corner-sharing mixed-metal tetrahedra, is sandwiched by parallel corner-sharing tetrahedral chains. Optical absorption
spectra of compounds <b>1</b>, <b>2</b>, and <b>3</b> reveal the presence of a sharp optical gap of 1.68, 1.72, and 1.64 eV, respectively,
suggesting that these materials are semiconductors and suitable for efficient absorption of solar radiation in solar
cell applications. IR spectra show no obvious absorption in the range 800−4000 cm<sup>-1</sup>.