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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrLa3Mn2Cr2O12 by Materials Project

SrLa3Cr2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.18 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.76 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.78 Å. Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, one Cr+4.50+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Cr+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Cr+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa3Mn2Cr2O12 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa3Mn2Cr2O12 by Materials Project

SrLa3Cr2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.90 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.85 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Cr–O bond distances ranging from 1.97–2.06 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr+4.50+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr+4.50+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr+4.50+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Cr+4.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Cr+4.50+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr+4.50+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa3Mn2Cr2O12 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa3Mn2Cr2O12 by Materials Project

SrLa3Cr2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.19 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.81 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CrO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Cr+4.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, one Cr+4.50+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Cr+4.50+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Cr+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Mn2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa3Mn3CrO12 by Materials Project

SrLa3CrMn3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.07 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.76 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.83 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.83 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent MnO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–23°. There is three shorter (1.94 Å) and three longer (2.00 Å) Mn–O bond length. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–22°. There is three shorter (1.95 Å) and three longer (1.99 Å) Mn–O bond length. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are three shorter (2.03 Å) and three longer (2.06 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two La3+, and two Mn+2.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr6+, and one Mn+2.33+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr6+, and one Mn+2.33+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaMnCrO8 by Materials Project

Sr3LaCrMnO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.77 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.77 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Mn2+ atom to form distorted OSr3La2Mn octahedra that share corners with seventeen OSr3LaMnCr octahedra, edges with eight OSr3La2Cr octahedra, and faces with four equivalent OSr3LaMnCr octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Cr5+ atom to form distorted OSr3La2Cr octahedra that share corners with seventeen OSr3LaMnCr octahedra, edges with eight OSr3La2Mn octahedra, and faces with four equivalent OSr3LaMnCr octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to four Sr2+, one La3+, and one Cr5+ atom to form distorted OSr4LaCr octahedra that share corners with seventeen OSr3LaMnCr octahedra, edges with eight OSr3La2Mn octahedra, and faces with four equivalent OSr3LaMnCr octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn2+ atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr3LaMnCr octahedra, edges with eight OSr3La2Mn octahedra, and faces with four equivalent OSr3LaMnCr octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to three Sr2+, one La3+, one Cr5+, and one Mn2+ atom to form distorted OSr3LaMnCr octahedra that share corners with fourteen OSr3La2Mn octahedra, edges with two equivalent OSr3LaMnCr octahedra, and faces with eight OSr3La2Mn octahedra. The corner-sharing octahedra tilt angles range from 4–56°.

36 MATERIALS SCIENCE↗