Materials Data on La6Sm2V5Cr3O24 by Materials Project

Abstract

Sm2La6V5Cr3O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm 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 two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.75–2.82 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 four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five 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 LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.83 Å. 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 LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.83 Å. There are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.96–2.00 Å. In the third V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.96–2.00 Å. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.96–2.01 Å. There are three inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.93 Å) and four longer (1.98 Å) Cr–O bond length. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+3.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+3.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.20+, and one Cr+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V+3.20+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.20+, and one Cr+2.67+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.20+, and one Cr+2.67+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.20+, and one Cr+2.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.20+, and one Cr+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.20+, and one Cr+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.20+, and one Cr+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V+3.20+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.20+, and one Cr+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+3.20+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+3.20+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr+2.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+3.20+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one V+3.20+, and one Cr+2.67+ atom.