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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SbTe(IF2)3 by Materials Project

SbTe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent TeI3F2 square pyramids. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Te4+ is bonded to three I1- and two F1- atoms to form TeI3F2 square pyramids that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are two shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (2.88 Å) and one longer (2.95 Å) Te–F bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.06 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.05 Å. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Te4+ and six F1- atoms. There are a spread of I–F bond distances ranging from 3.51–3.75 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+, one Te4+, and one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two equivalent I1- atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe(SeF3)2 by Materials Project

SbTe(SeF3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.16 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted L-shaped geometry to one Se+1.50- and two F1- atoms. The Sb–Se bond length is 3.11 Å. There are one shorter (1.96 Å) and one longer (2.36 Å) Sb–F bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.90 Å. The Te–F bond length is 2.05 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to one Se+1.50- and three F1- atoms. The Te–Se bond length is 2.61 Å. There are a spread of Te–F bond distances ranging from 1.95–2.02 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to one Sb5+, one Te4+, one Se+1.50-, and six F1- atoms. The Se–Se bond length is 2.41 Å. There are a spread of Se–F bond distances ranging from 2.94–3.40 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Se–F bond distances ranging from 1.80–2.30 Å. In the third Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to one Te4+, two Se+1.50-, and three F1- atoms. The Se–Se bond length is 2.35 Å. There are a spread of Se–F bond distances ranging from 3.21–3.30 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to one Se+1.50- and one F1- atom. The Se–F bond length is 1.83 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Se+1.50- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and two Se+1.50- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and two Se+1.50- atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Se+1.50- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Se+1.50- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Se+1.50- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se+1.50- atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one Se+1.50- atom. In the twelfth F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe by Materials Project

SbTe crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sb sheet oriented in the (0, 0, 1) direction and two Sb2Te3 sheets oriented in the (0, 0, 1) direction. In the Sb sheet, Sb is bonded in a 3-coordinate geometry to three equivalent Sb atoms. All Sb–Sb bond lengths are 2.95 Å. In each Sb2Te3 sheet, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Te atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.20 Å) Sb–Te bond lengths. In the second Sb site, Sb is bonded to six Te atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three equivalent Sb atoms. In the second Te site, Te is bonded to six Sb atoms to form edge-sharing TeSb6 octahedra. In the third Te site, Te is bonded in a 3-coordinate geometry to three equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe by Materials Project

SbTe is Halite, Rock Salt structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sb is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.17 Å) and three longer (3.19 Å) Sb–Te bond lengths. Te is bonded to six equivalent Sb atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3(SbTe)2 by Materials Project

Ni3(SbTe)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to three Sb1- and three Te2- atoms to form a mixture of edge, corner, and face-sharing NiSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.56 Å) and one longer (2.60 Å) Ni–Sb bond lengths. There are one shorter (2.57 Å) and two longer (2.66 Å) Ni–Te bond lengths. In the second Ni2+ site, Ni2+ is bonded to three Sb1- and three Te2- atoms to form a mixture of edge, corner, and face-sharing NiSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are one shorter (2.57 Å) and two longer (2.65 Å) Ni–Sb bond lengths. There are two shorter (2.54 Å) and one longer (2.61 Å) Ni–Te bond lengths. In the third Ni2+ site, Ni2+ is bonded to three Sb1- and three Te2- atoms to form a mixture of edge, corner, and face-sharing NiSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.61 Å) and one longer (2.65 Å) Ni–Sb bond lengths. There are two shorter (2.64 Å) and one longer (2.70 Å) Ni–Te bond lengths. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 4-coordinate geometry to four Ni2+ atoms. In the second Sb1- site, Sb1- is bonded in a 5-coordinate geometry to five Ni2+ atoms. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ni2+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electronic and magnetic properties of the topological semimetal candidate NdSbTe

ZrSiS-type materials represent a large material family with unusual coexistence of topological nonsymmorphic Dirac fermions and nodal-line fermions. As a special group of ZrSiS family, Ln SbTe ( L n = lanthanide rare - earth ) compounds provide a unique opportunity to explore new quantum phases due to the intrinsic magnetism induced by Ln . Here we report the single-crystal growth and characterization of NdSbTe, a previously unexplored Ln SbTe compound. NdSbTe has an antiferromagnetic ground state with field-driven metamagnetic transitions similar to other known Ln SbTe , but exhibits distinct enhanced electronic correlations characterized by large a Sommerfeld coefficient of 115 mJ / mol K 2 , which is the highest among the known Ln SbTe compounds. Furthermore, our transport studies have revealed the coupling with magnetism and signatures of Kondo localization. All these findings establish NdSbTe as a platform for observing phenomena arising from the interplay between magnetism, topology, and electron correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Contrasting SnTe–NaSbTe 2 and SnTe–NaBiTe 2 Thermoelectric Alloys: High Performance Facilitated by Increased Cation Vacancies and Lattice Softening

Defect chemistry is critical to designing high performance thermoelectric materials. In SnTe, the naturally large density of cation vacancies results in excessive hole doping and frustrates the ability to control the thermoelectric properties. Yet, recent work also associates the vacancies with suppressed sound velocities and low lattice thermal conductivity, underscoring the need to understand the interplay between alloying, vacancies, and the transport properties of SnTe. Here, we report solid solutions of SnTe with NaSbTe 2 and NaBiTe 2 (NaSn m SbTe m +2 and NaSn m BiTe m +2 , respectively) and focus on the impact of the ternary alloys on the cation vacancies and thermoelectric properties. We find introduction of NaSbTe 2 , but not NaBiTe 2 , into SnTe nearly doubles the natural concentration of Sn vacancies. Furthermore, DFT calculations suggest that both NaSbTe 2 and NaBiTe 2 facilitate valence band convergence and simultaneously narrow the band gap. These effects improve the power factors but also make the alloys more prone to detrimental bipolar diffusion. Indeed, the performance of NaSn m BiTe m +2 is limited by strong bipolar transport and only exhibits modest maximum ZTs ≈ 0.85 at 900 K. In NaSn m SbTe m +2 however, the doubled vacancy concentration raises the charge carrier density and suppresses bipolar diffusion, resulting in superior power factors than those of the Bi-containing analogues. Lastly, NaSbTe 2 incorporation lowers the sound velocity of SnTe to give glasslike lattice thermal conductivities. Facilitated by the favorable impacts of band convergence, vacancy-augmented hole concentration, and lattice softening, NaSn m SbTe m +2 reaches high ZT ≈ 1.2 at 800–900 K and a competitive average ZT avg of 0.7 over 300–873 K. The difference in ZT between two chemically similar compounds underscores the importance of intrinsic defects in engineering high-performance thermoelectrics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Evolution of electronic and magnetic properties in the topological semimetal SmSb x Te 2– x

The ZrSiS-type materials have attracted intensive attention due to the existence of various topological fermions. The magnetic version of the ZrSiS-type materials, L n SbTe(L n = lanthanides), is an ideal candidate to explore novel exotic states due to the interaction between magnetism and topology. In this work, we report the experimental study on structural, magnetic, thermodynamic, and electronic properties for SmSb x Te 2– x with various Sb content. Further, the revealed evolutions of these properties with tuning the compositions would provide useful insights for the fundamental topological physics and the future applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Observation of multiple nodal lines in SmSbTe

Having been a ground for various topological fermionic phases, the family of ZrSiS-type 111 materials has been under experimental and theoretical investigations. Within this family of materials, the subfamily LnSbTe (Ln = lanthanide elements) is gaining interest in recent times as the strong correlation effects and magnetism arising from the 4f electrons of the lanthanides can provide an important platform to study the link between topology, magnetism, and correlation. In this Letter, we report the systematic study of the electronic structure of SmSbTe—a member of the Ln SbTe subfamily—by utilizing angle-resolved photoemission spectroscopy in conjunction with first-principles calculations, transport, and magnetic measurements. Our experimental results identify multiple Dirac nodes forming the nodal lines along the Γ–X and Z–R directions in the bulk Brillouin zone (BZ) as predicted by our theoretical calculations. Additionally, a surface Dirac-like state is also observed at the X point of the surface BZ. Our study highlights SmSbTe as a promising candidate to understand the topological electronic structure of LnSbTe materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗