Synthesis and Crystal Structure of Sr2ScBiO6

Physical, optoelectronic and thermoelectric characteristics of double perovskite (Sr2ScBiO6) for green energy technology using ab initio computations

“…Sr 2 ScBiO 6 was crystallised with space group Fm 3̄ m in an ideal cubic structure with an experimental lattice constant value of 8.1895 Å. 31,32 Interestingly, the optimised lattice constant ( a ) and bond lengths were close to the available experimental data, 31,32 verifying the accuracy of the present computations.…”

“…The obtained negative H f and positive value of E c as tabulated in Table 1, confirm the thermodynamic stability of the studied system. 29–31 To explore the cubic phase stability of Sr 2 ScBiO 6 , we have used the following formulae to calculate the octahedral factor ( μ ) as well as the tolerance factor ( τ ). μ = R B / R x Here R Sr , R Sc , R Bi and R O denotes radious of the constituent atoms of Sr 2 ScBiO 6 . The value of tolerance factor τ must lie between 0.9 and 1.02 for a stable perovskite compound.…”

“…Our findings are in good agreement with the published experimental value as well as the theoretical value in ref. 23–32 and 49–51. Due to the presence of heavy element Bi, the SOC effect was included to accurately describe the band structures.…”

“…The obtained negative H f and positive value of E c as tabulated in Table 1, conrm the thermodynamic stability of the studied system. [29][30][31] To explore the cubic phase stability of Sr 2 ScBiO 6 , we have used the following formulae to calculate the octahedral factor (m) as well as the tolerance factor (s).…”

“…In addition, the tolerance factor of the Sr 2 ScBiO 6 was estimated to be 0.93. 31 In another study, Sr 2 ScBiO 6 was prepared using oxides and carbonates through the nitrate route and compressed into a pellet. Subsequently, the pellet was burnt in a tubular furnace at 1050 °C for 72 h. The XRD analysis showed that the Sr 2 ScBiO 6 was phase-pure and exhibited a face-centred cubic (FCC) phase holding lattice parameter of 8.192 Å.…”