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ISSUE 1

Year 2005, Month 1 (Section Full Articles, Page 87)

New subvalent bismuth telluroiodides incorporating Bi2 layers: the crystal and electronic structure of Bi2TeI

S. V. Savilov,(a) V. N. Khrustalev,(b) A. N. Kuznetsov,(a) B. A. Popovkin,(a)* and M. Yu. Antipin(b)

Two new subvalent bismuth telluroiodides, Bi2TeI and Bi4TeI1.25, were prepared by the gas-phase synthesis. The compositions of these phases were determined by energy-dispersive X-ray spectroscopy. X-ray diffraction study of melt-grown Bi2TeI single crystals demonstrated that the compound crystallizes in the monoclinic system (space group C/2m) with the unit cell parameters a = 7.586(1) Å, b = 4.380(1) Å, c = 17.741(3) Å, β = 98.20°. The layered crystal structure of Bi2TeI consists of weakly bonded two-dimensional blocks with a stoichiometry of the title compound. The blocks are stacked along the c axis. Each block consists of eight atomic layers alternating in the Te—Bi—I—Bi—Bi—I—Bi—Te order and includes a double layer of bismuth atoms. Based on the results of ab initio quantum-chemical calculations, the title compound is expected to possess a pronounced anisotropy of conductivity.

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