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Abstract
A new modification of Ba2SnTe5 was prepared by directly reacting the elements in stoichiometric ratios at 750 °C, while the first reported modification was formed in a potassium polytelluride flux at 450 °C. The former crystallizes in a unique structure type with SnTe4 tetrahedra, SnTe5 trigonal bipyramids, and nonlinear Te54- units, space group P21/c, with lattice dimensions of a = 9.6791(5) Å, b = 13.1696(7) Å, c = 27.5957(15) Å, V = 3516.3(3) Å3, β = 91.585(1)° (Z = 12), while the earlier reported bronze-colored Ba2SnTe5 (orthorhombic, space group Pnma) is comprised of SnTe4 tetrahedra and dimeric Te22- units. The new, black Ba2SnTe5 is a small band gap semiconductor, as predicted via electronic structure calculations and as verified by Seebeck coefficient and electrical conductivity measurements.
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