Materials Data on La7SmTiV7O24 by Materials Project

Abstract

SmLa7TiV7O24 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 TiO6 octahedra, and faces with seven VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.73–2.83 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 TiO6 octahedra, and faces with seven VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.84 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 TiO6 octahedra, and faces with seven VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.85 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 TiO6 octahedra, and faces with seven VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.83 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent VO6 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 (1.94 Å) and three longer (1.95 Å) Ti–O bond length. There are three inequivalent V+2.86+ sites. In the first V+2.86+ site, V+2.86+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All V–O bond lengths are 1.97 Å. In the second V+2.86+ site, V+2.86+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent VO6 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 V–O bond distances ranging from 1.99–2.03 Å. In the third V+2.86+ site, V+2.86+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.86+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.86+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.86+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.86+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.86+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.86+ atoms.