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DOE OSTI2020

Materials Data on ZrCuSiAs by Materials Project

ZrCuSiAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to four equivalent Si4- and four equivalent As1- atoms. All Zr–Si bond lengths are 2.83 Å. All Zr–As bond lengths are 2.77 Å. Cu1+ is bonded to four equivalent As1- atoms to form a mixture of distorted edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.52 Å. Si4- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Si4- atoms. All Si–Si bond lengths are 2.60 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Transport properties and thermal behavior of YbMnSb 2 semimetal above room temperature

Single crystals of ytterbium manganese diantimonide, YbMnSb 2 have been grown from a high-temperature reaction of the elements, employing molten Sb as self-flux. This phase crystallizes in the tetragonal centrosymmetric space group P4/nmm (No. 129) and adopts the ZrCuSiAs structure type. Here, the structure consists of Sb-based square nets and PbO-type layers formed by fused [MnSb 4/4 ] tetrahedra. YbMnSb 2 is stable under ambient atmosphere and incongruently melts at a temperature of ca. 1120 K. In the temperature range from 300 K to 450 K, the electrical resistivity of the as-grown single-crystalline material is as low as 3.2 mΩ cm, while its thermopower is as high as 180 μV/K. As such, YbMnSb 2 shows promise for thermoelectric applications in the mid-temperature region, with an estimated power factor of 0.85–0.95 mW/(m K 2 ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗