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DOE OSTI2020

Materials Data on Yb(MnSb)2 by Materials Project

YbMn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Sb3- atoms to form YbSb6 octahedra that share corners with twelve equivalent MnSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, and edges with six equivalent MnSb4 tetrahedra. All Yb–Sb bond lengths are 3.21 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with six equivalent MnSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with three equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.74 Å) and one longer (2.77 Å) Mn–Sb bond lengths. Sb3- is bonded to three equivalent Yb2+ and four equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing SbYb3Mn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2024

High-entropy engineering of the crystal and electronic structures in a Dirac material

Dirac and Weyl semimetals are a central topic of contemporary condensed matter physics, and the discovery of new compounds with Dirac/Weyl electronic states is crucial to the advancement of topological materials and quantum technologies. Here we show a widely applicable strategy that uses high configuration entropy to engineer relativistic electronic states. We take the A MnSb 2 ( A = Ba, Sr, Ca, Eu, and Yb) Dirac material family as an example and demonstrate that mixing of Ba, Sr, Ca, Eu and Yb at the A site generates the compound (Ba 0.38 Sr 0.14 Ca 0.16 Eu 0.16 Yb 0.16 )MnSb 2 (denoted as A 5 MnSb 2 ), giving access to a polar structure with a space group that is not present in any of the parent compounds. A 5 MnSb 2 is an entropy-stabilized phase that preserves its linear band dispersion despite considerable lattice disorder. Although both A 5 MnSb 2 and A MnSb 2 have quasi-two-dimensional crystal structures, the two-dimensional Dirac states in the pristine A MnSb 2 evolve into a highly anisotropic quasi-three-dimensional Dirac state triggered by local structure distortions in the high-entropy phase, which is revealed by Shubnikov–de Haas oscillations measurements.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Intermediate Yb valence in the Zintl phases Yb 14 MSb 11 (M=Zn,Mn,Mg): XANES, magnetism, and heat capacity

Yb 14 Mn Sb 11 is a magnetic Zintl compound as well as being one of the best high temperature p -type thermoelectric materials. According to the Zintl formalism, which defines intermetallic phases where cations and anions are valence satisfied, this structure type is nominally made up of 14 Yb 2 + , 1 MnSb 4 9 - , 1 Sb 3 7 - , and 4 Sb 3 - atoms. When Mn is replaced by Mg or Zn, the Zintl defined motifs become 13 Yb 2 + , 1 Yb 3 + , 1 (Mg, Zn) Sb 4 10 - , 1 Sb 3 7 - , and 4 Sb 3 - . The predicted existence of Yb 3 + based on simple electron counting rules of the Zintl formalism calls the Yb valence of these compounds into question. X-ray absorption near-edge structure, magnetic susceptibility, and specific heat measurements on single crystals of the three analogs show signatures of intermediate valence Yb behavior and in particular, reveal the heavy fermion nature of Yb 14 MgSb 11 . In these isostructural compounds, Yb can exhibit a variety of electronic configurations from intermediate ( M = Zn ), mostly 2+ ( M = Mn ), to 3+ ( M = Mg ). In all cases, there is a small amount of intermediate valency at the lowest temperatures. The amount of intermediate valency is constant for M = Mn , Mg and temperature dependent for M = Zn . The evolution of the Yb valence correlated to the transport properties of these phases is highlighted. The presence of Yb in this structure type allows for fine tuning of the carrier concentration and thereby the possibility of optimized thermoelectric properties along with unique magnetic phenomena.

36 MATERIALS SCIENCE↗