Materials Data on LaSm(NiO3)2 by Materials Project

Abstract

SmLa(NiO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are four shorter (2.68 Å) and eight longer (2.71 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.68–2.71 Å. In the third Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.68 Å) Sm–O bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SmO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.74 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.74 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six SmO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.73 Å) La–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.91 Å) and one longer (1.92 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Ni3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Ni3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Ni3+ atoms.