DOI: 10.17188/1476009
title: Materials Data on La5Sm3Cr8O24 by Materials Project

description: Sm3La5Cr8O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two 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 SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.77 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 twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. All Sm–O bond lengths are 2.76 Å. There are four 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 SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 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 four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.78 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 LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.78 Å) La–O bond lengths. In the fourth 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 two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) La–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Cr3+ atoms.