Polycrystalline samples of Sm2Bi2Fe4O12 were produced through the standard solid state reaction method. The structural characterization revealed that the material crystallizes in an orthorhombic structure (Pnma # 62 space group)....
A new ternary orthorhombic compound with the formula Cu(5+δ)In(2+x)Sb(2-x), crystallizing in the space group Cmc2(1) with 36 atoms per unit cell [a = 10.1813(4) Å, b = 8.4562(4) Å, c = 7.3774(2) Å, Z = 4], has been synthesized by conventional high-temperature methods. The structure is based on the B8 archetype (NiAs/Ni(2)In) and features In/Sb ordering as well as ordering of interstitial copper. Details of the experimental study and the structural parameters of this compound are reported in the first part of the work. In the second part, ab initio calculations based on the density functional theory and the projector augmented-wave method are used to characterize the structural, thermodynamic, and phase-stability properties of the new ternary phase. The present calculations include the lattice parameters, molar volume, bulk modulus and its pressure derivative, the energy of formation from the elements, and the electronic density of states. Moreover, the present ab initio method is used to investigate the thermodynamic properties of the anti-structure Cu(5)Sb(2)In(2) compound obtained by exchanging the In and Sb Wyckoff symmetric positions.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.