Crystal structure characterization and electronic structure of a rare-earth-containing Zintl phase in the Yb–Al–Sb family: Yb₃AlSb₃

Abstract

A rare-earth-containing compound, ytterbium aluminium antimonide, Yb3AlSb3 (Ca3AlAs3-type structure), has been successfully synthesized within the Yb–Al–Sb system through flux methods. According to the Zintl formalism, this structure is nominally made up of (Yb2+)3[(Al1−)(1b – Sb2−)2(2b – Sb1−)], where 1b and 2b indicate 1-bonded and 2-bonded, respectively, and Al is treated as part of the covalent anionic network. The crystal structure features infinite corner-sharing AlSb4 tetrahedra, [AlSb2Sb2/2]6−, with Yb2+ cations residing between the tetrahedra to provide charge balance. Herein, the synthetic conditions, the crystal structure determined from single-crystal X-ray diffraction data, and electronic structure calculations are reported.

Advancing Heteroanionicity in Zintl Phases: Crystal Structures, Thermoelectric and Magnetic Properties of Two Quaternary Semiconducting Arsenide Oxides, Eu8Zn2As6O and Eu14Zn5As12O

“…To negate some of these effects, 4f orbitals were either excluded from the calculations or treated as core states in Eu 8 Zn 2 As 6 O and Eu 14 Zn 5 As 12 O, thus minimizing the influence of half-filled 4f orbitals, as expected for Eu 2+ species. This approach is widely used for Eu- and Yb-containing compounds, providing a reliable basis for preliminary analysis of the electronic structure. ,− …”

Eu5Al3Sb6: Al4 Tetrahedra Embedded in a Rock-Salt-Like Structure

“…Single crystal growth was completed using Sn flux. Large single crystals of this phase were grown where elemental Eu pieces (Ames Laboratory, 99.999%), Al shot (Alfa Aesar, Puratronic, 99.999%, 4−8 mm), Sb shot (Alfa Aesar, 99.999%, 6 mm), and Sn shot (Alfa Aesar, 99.99%, 1−3 mm) were loaded into Canfield Al 2 O 3 crucibles with loading composition of Eu 3 Al 5 Sb 3 Sn 15 with the original intent to prepare Eu 3 AlSb 3 , a potential structural analogue of Yb 3 AlSb 3 . Quartz wool was placed on both the top and the bottom of the crucible, and the reaction was sealed into evacuated quartz tubes.…”

“…Large single crystals of this phase were grown where elemental Eu pieces (Ames Laboratory, 99.999%), Al shot (Alfa Aesar, Puratronic, 99.999%, 4−8 mm), Sb shot (Alfa Aesar, 99.999%, 6 mm), and Sn shot (Alfa Aesar, 99.99%, 1−3 mm) were loaded into Canfield Al 2 O 3 crucibles 20 with loading composition of Eu 3 Al 5 Sb 3 Sn 15 with the original intent to prepare Eu 3 AlSb 3 , a potential structural analogue of Yb 3 AlSb 3 . 21 Quartz wool was placed on both the top and the bottom of the crucible, and the reaction was sealed into evacuated quartz tubes. The sample was heated to 1050 °C at 100 °C/h, allowed to dwell for 12 h, and then cooled slowly to 750 °C at 2 °C/h, after which the crucible was inverted and centrifuged to remove the molten tin to yield the crystals shown in Figure 1.…”

Synthesis, Crystal and Electronic Structure of the New Ternary Compound Ca3InAs3

“…Pearson symbol oP28) with the Ca3InP3 structure type (also referred to as Ca3AlAs3 structure type) [19]. The unit cell parameters are a = 12.296(2) Å, b = 4.2553 (7) Å and c = 13.735(2) Å. Other relevant crystallographic parameters are tabulated in Table 1.…”

“…For example, Ca 3 AlAs 3 [2], Sr 3 InP 3 [3], Ca 3 InP 3 [4], Ca 3 GaAs 3 [4], Ca 3 AlSb 3 [5], Eu 3 InAs 3 [6], and Yb 3 AlSb 3 [7] all crystallize in the orthorhombic Pnma space group (No. 62.…”