Materials Data on La5Sm3Cr6(FeO12)2 by Materials Project
Sm3La5Cr6(FeO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 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 FeO6 octahedra, and faces with six CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.75–2.78 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CrO6 octahedra. There are seven shorter (2.75 Å) and five longer (2.76 Å) Sm–O bond lengths. There are four 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 FeO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the fourth 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 two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CrO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.79 Å) La–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–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 four La3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Cr3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Cr3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms.
- 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:
- 1475703
- Report Number(s):
- mp-1076580
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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