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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Eu2ZnSb2 by Materials Project

Eu2ZnSb2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Eu2+ is bonded to six Sb3- atoms to form a mixture of corner, edge, and face-sharing EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Eu–Sb bond distances ranging from 3.27–3.51 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Zn–Sb bond lengths are 2.70 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent Eu2+ atoms. In the second Sb3- site, Sb3- is bonded in a distorted trigonal planar geometry to six equivalent Eu2+ and three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Intrinsic nanostructure induced ultralow thermal conductivity yields enhanced thermoelectric performance in Zintl phase Eu2ZnSb2

Abstract The Zintl thermoelectric phase Eu 2 ZnSb 2 has a remarkable combination of high mobility and low thermal conductivity that leads to good thermoelectric performance. The key feature of this compound is a crystal structure that has a Zn-site with a 50% occupancy. Here we use comparison of experimental thermal conductivity measurements and first principles thermal conductivity calculations to characterize the thermal conductivity reduction. We find that partial ordering, characterized by local order, but Zn-site disorder on longer scales, leads to an intrinsic nanostructuring induced reduction in thermal conductivity, while retaining electron mobility. This provides a direction for identifying Zintl compounds with ultralow lattice thermal conductivity and good electrical conductivity.

36 MATERIALS SCIENCE↗