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DOE OSTI2020

Materials Data on Sb2Te by Materials Project

Sb2Te is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two antimony molecules and one Sb4Te3 sheet oriented in the (0, 0, 1) direction. In the Sb4Te3 sheet, there are two inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.57 Å. In the second Sb1+ site, Sb1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.20 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Sb1+ atoms to form a mixture of corner and edge-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded to six Sb1+ atoms to form a mixture of distorted corner and edge-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Stabilization of high-performance rock-salt LiMnSbTe3 thermoelectrics with embedded van der Waals-like gaps

Rock-salt-structured compounds like lead chalcogenides are promising thermoelectrics, as their high symmetry, strong anharmonicity, and favorable phase behavior collectively lead to high performance by enabling large power factors and ultralow thermal conductivity. Here, we report LiMnSbTe 3 , a new rock-salt semiconductor stabilized through targeted chemical design by combining hexagonal MnTe with cubic LiSbTe 2 . Embedded in the highsymmetry matrix, van der Waals-like gaps form due to Sb 2 Te 3 nanoscale segregation, which acts as effective phonon-scattering centers, leading to a low lattice thermal conductivity of 0.37Wm- 1 K -1 at 873 K with alloy scattering from disordered cations. The ordered local structure of Sb2Te 3 -type vdW-like gaps and the cross-gap interaction facilitate the carrier transport. Aided by energyconverged valence bands and a paramagnon drag effect, high Seebeck coefficients and enhanced power factor can be achieved, leading to a high ZT of 1.2 at 873 K. Furthermore, introducing Mn deficiency increases ZT to 1.5, highlighting the potential for higher performance through optimized doping or alloying. A segmented single-leg thermoelectric module achieves an output power density of 0.52 Wcm -2 and an efficiency of 8.7% under ΔT of 478 K, further demonstrating its promising thermoelectric applications.

42 ENGINEERING↗