Materials Data on La7SmTi2V6O24 by Materials Project

Abstract

SmLa7Ti2V6O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.72–2.85 Å. There are five 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, faces with two equivalent TiO6 octahedra, and faces with six VO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.84 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 LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six VO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.84 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six VO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.85 Å. In the fourth 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 LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six VO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.84 Å. In the fifth 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, faces with two equivalent TiO6 octahedra, and faces with six VO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.85 Å. Ti4+ is bonded to six O2- atoms to form TiO6 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 Ti–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four 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 1.97–2.03 Å. In the second V+2.67+ site, V+2.67+ 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 0–1°. There are a spread of V–O bond distances ranging from 1.97–2.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent V+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent V+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent V+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent V+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.67+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.67+ atoms.