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Exceptionally high electronic mobility in defect-rich Eu[subscript 2]ZnSb[subscript 2;#8722;x]Bi[subscript x] alloys
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Materials Data on Tl(ZnSb)2 by Materials Project
Tl(ZnSb)2 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional and consists of two Tl ribbons oriented in the (0, 0, 1) direction and one ZnSb framework. In each Tl ribbon, Tl1+ is bonded in a 2-coordinate geometry to two equivalent Tl1+ atoms. Both Tl–Tl bond lengths are 3.74 Å. In the ZnSb framework, Zn2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of corner and edge-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.67–2.74 Å. Sb+2.50- is bonded to four equivalent Zn2+ atoms to form a mixture of corner and edge-sharing SbZn4 tetrahedra.
Materials Data on ZnSb by Materials Project
ZnSb is SC16 CuCl, stable at 5GPa structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Sb2- atoms to form a mixture of distorted corner and edge-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.91 Å. Sb2- is bonded in a 5-coordinate geometry to four equivalent Zn2+ and one Sb2- atom. The Sb–Sb bond length is 2.84 Å.
Materials Data on Mg(ZnSb)2 by Materials Project
Mg(ZnSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Sb3- atoms to form MgSb6 octahedra that share corners with twelve equivalent ZnSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, and edges with six equivalent ZnSb4 tetrahedra. All Mg–Sb bond lengths are 3.05 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with six equivalent MgSb6 octahedra, corners with six equivalent ZnSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–56°. There are three shorter (2.74 Å) and one longer (2.80 Å) Zn–Sb bond lengths. Sb3- is bonded to three equivalent Mg2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbMg3Zn4 pentagonal bipyramids.
Materials Data on Ba(ZnSb)2 by Materials Project
BaZn2Sb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–3.78 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.80 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.85 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four Zn2+ atoms.
Materials Data on Ca(ZnSb)2 by Materials Project
CaZn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Sb3- atoms to form CaSb6 octahedra that share corners with twelve equivalent ZnSb4 tetrahedra, edges with six equivalent CaSb6 octahedra, and edges with six equivalent ZnSb4 tetrahedra. All Ca–Sb bond lengths are 3.23 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with six equivalent CaSb6 octahedra, corners with six equivalent ZnSb4 tetrahedra, edges with three equivalent CaSb6 octahedra, and edges with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.72 Å) and one longer (2.82 Å) Zn–Sb bond lengths. Sb3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbCa3Zn4 pentagonal bipyramids.
Materials Data on Sr(ZnSb)2 by Materials Project
SrZn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Sb3- atoms to form SrSb6 octahedra that share corners with twelve equivalent ZnSb4 tetrahedra, edges with six equivalent SrSb6 octahedra, and edges with six equivalent ZnSb4 tetrahedra. All Sr–Sb bond lengths are 3.37 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with six equivalent SrSb6 octahedra, corners with six equivalent ZnSb4 tetrahedra, edges with three equivalent SrSb6 octahedra, and edges with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are three shorter (2.74 Å) and one longer (2.83 Å) Zn–Sb bond lengths. Sb3- is bonded to three equivalent Sr2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbSr3Zn4 pentagonal bipyramids.
Materials Data on Ba(ZnSb)2 by Materials Project
BaZn2Sb2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaZn2Sb2 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a distorted square co-planar geometry to four equivalent Sb3- atoms. All Ba–Sb bond lengths are 3.42 Å. Zn2+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.98 Å) Zn–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms.
Materials Data on Yb(ZnSb)2 by Materials Project
YbZn2Sb2 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 ZnSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, and edges with six equivalent ZnSb4 tetrahedra. All Yb–Sb bond lengths are 3.21 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with six equivalent ZnSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are three shorter (2.72 Å) and one longer (2.82 Å) Zn–Sb bond lengths. Sb3- is bonded to three equivalent Yb2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbYb3Zn4 pentagonal bipyramids.
Materials Data on Eu(ZnSb)2 by Materials Project
EuZn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent Sb3- atoms to form EuSb6 octahedra that share corners with twelve equivalent ZnSb4 tetrahedra, edges with six equivalent EuSb6 octahedra, and edges with six equivalent ZnSb4 tetrahedra. All Eu–Sb bond lengths are 3.29 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with six equivalent EuSb6 octahedra, corners with six equivalent ZnSb4 tetrahedra, edges with three equivalent EuSb6 octahedra, and edges with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are three shorter (2.74 Å) and one longer (2.81 Å) Zn–Sb bond lengths. Sb3- is bonded to three equivalent Eu2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbEu3Zn4 pentagonal bipyramids.
Investigating the Role of Vacancies on the Thermoelectric Properties of EuCuSb‐Eu 2 ZnSb 2 Alloys
Abstract AMX compounds with the ZrBeSi structure tolerate a vacancy concentration of up to 50 % on the M ‐site in the planar MX ‐layers. Here, we investigate the impact of vacancies on the thermal and electronic properties across the full EuCu 1− x Zn 0.5 x Sb solid solution. The transition from a fully‐occupied honeycomb layer (EuCuSb) to one with a quarter of the atoms missing (EuZn 0.5 Sb) leads to non‐linear bond expansion in the honeycomb layer, increasing atomic displacement parameters on the M and Sb‐sites, and significant lattice softening. This, combined with a rapid increase in point defect scattering, causes the lattice thermal conductivity to decrease from 3 to 0.5 W mK −1 at 300 K. The effect of vacancies on the electronic properties is more nuanced; we see a small increase in effective mass, large increase in band gap, and decrease in carrier concentration. Ultimately, the maximum zT increases from 0.09 to 0.7 as we go from EuCuSb to EuZn 0.5 Sb.
Investigating the Role of Vacancies on the Thermoelectric Properties of EuCuSb‐Eu 2 ZnSb 2 Alloys
Abstract AMX compounds with the ZrBeSi structure tolerate a vacancy concentration of up to 50 % on the M ‐site in the planar MX ‐layers. Here, we investigate the impact of vacancies on the thermal and electronic properties across the full EuCu 1− x Zn 0.5 x Sb solid solution. The transition from a fully‐occupied honeycomb layer (EuCuSb) to one with a quarter of the atoms missing (EuZn 0.5 Sb) leads to non‐linear bond expansion in the honeycomb layer, increasing atomic displacement parameters on the M and Sb‐sites, and significant lattice softening. This, combined with a rapid increase in point defect scattering, causes the lattice thermal conductivity to decrease from 3 to 0.5 W mK −1 at 300 K. The effect of vacancies on the electronic properties is more nuanced; we see a small increase in effective mass, large increase in band gap, and decrease in carrier concentration. Ultimately, the maximum zT increases from 0.09 to 0.7 as we go from EuCuSb to EuZn 0.5 Sb.
Vacancy ordering induced topological electronic transition in bulk Eu 2 ZnSb 2
Topological electronic structures emerge from order in a high-performance Zintl-phase thermoelectric.
Exceptionally high electronic mobility in defect-rich Eu 2 ZnSb 2−x Bi x alloys
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Thermal and electronic transport properties of p-type ZnSb.
Single crystal p-type zinc antimonide in thermoelectric, thermoconductivity and electronic transport measurements
Impact of Lu-Substitution in Yb 14– x Lu x ZnSb 11 : Thermoelectric Properties and Oxidation Studies
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Single crystal growth and characterization of new Zintl phase Ca 9 Zn 3.1 In 0.9 Sb 9
Complex Zintl phases have yielded a large variety of promising new thermoelectric materials. Here we report the discovery of the new Zintl phase Ca 9 (Zn 1– x In x ) 4 Sb 9 ( x ~ 0.9), needle-like crystals of which were serendipitously obtained from an In- and Sb-rich flux. Although its composition is reminiscent of Ca 9 Zn 4+ x Sb 9 , an excellent thermoelectric material with zT > 1, the substitution of In on the Zn site leads to the formation of an entirely new structure type. Single crystal X-ray diffraction revealed a structure characterized by T Sb 4 tetrahedra ( T = statistically disordered Zn and In atoms) and ZnSb 3 triangular units, which share common corners to form [ T 4 Sb 9 ] 18– polyanions. The average structure was found to have hexagonal symmetry. The valence electron count in this heavily-disordered structure appears to follows the Zintl-Klemm rules, suggesting semiconducting behavior. Single crystal electrical conductivity and Seebeck coefficient measurements support this conclusion, suggesting that the as-grown crystals are degenerate p -type semiconductors.