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DOE OSTI2020

Materials Data on CaLaTiCrO6 by Materials Project

CaLaTiCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.76 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.77 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaLa9Ti5Cr5O30 by Materials Project

CaLa9Ti5Cr5O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.86 Å. There are nine 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 2.38–2.85 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 2.37–2.84 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. In the fourth 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. In the fifth 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 2.40–2.83 Å. In the sixth 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. In the seventh 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. In the eighth 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 2.39–2.84 Å. In the ninth 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 2.38–2.82 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent Cr+2.20+ sites. In the first Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two TiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the second Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the third Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two TiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. In the fourth Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the fifth Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are three shorter (2.01 Å) and three longer (2.03 Å) Cr–O bond lengths. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Ti4+, and one Cr+2.20+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr+2.20+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca2La8Ti5Cr5O30 by Materials Project

Ca2La8Ti5Cr5O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.88 Å. There are four 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 2.42–2.80 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 2.37–2.83 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 2.39–2.82 Å. In the fourth 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 2.38–2.80 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Ti–O bond lengths are 2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Ti–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.00 Å) and three longer (2.01 Å) Cr–O bond lengths. In the second Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are four shorter (2.00 Å) and two longer (2.01 Å) Cr–O bond lengths. In the third Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Cr–O bond lengths are 2.01 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.40+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr+2.40+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Ti4+, and one Cr+2.40+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Cr+2.40+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaLa2Ti2Cr2O12 by Materials Project

CaLa2Ti2Cr2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.59 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.73 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.99 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Ti–O bond distances ranging from 1.88–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Cr–O bond distances ranging from 1.87–1.98 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Ti4+, and one Cr4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Ti4+, and one Cr4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Cr4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Cr4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3LaTi2Cr2O12 by Materials Project

Ca3LaTi2Cr2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.74 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ti–O bond distances ranging from 1.89–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Cr–O bond distances ranging from 1.99–2.01 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Cr+3.50+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Cr+3.50+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Cr+3.50+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Cr+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca8La2Ti5Cr5O30 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 Ca6La4Ti5Cr5O30 by Materials Project

36 MATERIALS SCIENCE↗