Materials Data on La7SmMn7CuO24 by Materials Project

Abstract

SmLa7Mn7CuO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.71–2.80 Å. 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 twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.81 Å. In the second 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 LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.75–2.82 Å. There are three inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the third Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.98 Å) and three longer (1.99 Å) Mn–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–O bond lengths are 2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn+3.14+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn+3.14+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Mn+3.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Mn+3.14+ atoms.