Materials Data on La3SmV3CrO12 by Materials Project
SmLa3V3CrO12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 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 two equivalent CrO6 octahedra, and faces with six VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.74–2.80 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 four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six VO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.83 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 CrO6 octahedra, and faces with six VO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.83 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 two equivalent CrO6 octahedra, and faces with six VO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.83 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ 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 1.95–2.01 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent 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 third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. Cr3+ is bonded to six O2- atoms to form CrO6 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 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one V3+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1475715
- Report Number(s):
- mp-1076338
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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