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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrLaTiMnO6 by Materials Project

SrLaTiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.98 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, one Ti4+, and one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaTiMnO6 by Materials Project

SrLaTiMnO6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.13 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.12 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 2.46–2.82 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.06 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Mn–O bond distances ranging from 1.98–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, one Ti4+, and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two La3+, one Ti4+, and one Mn3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three equivalent La3+, and two equivalent Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three equivalent La3+, and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La7Ti3Mn7O30 by Materials Project

Sr3La7Ti3Mn7O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.87 Å. There are seven 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 2.43–2.83 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 2.43–2.82 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 2.44–2.82 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 2.45–2.84 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 2.42–2.84 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 2.44–2.82 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 2.44–2.84 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 two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ti–O bond distances ranging from 1.90–2.04 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. There are seven inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Mn–O bond distances ranging from 2.00–2.03 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Mn–O bond distances ranging from 2.03–2.10 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.99–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Mn–O bond distances ranging from 1.99–2.05 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.98–2.02 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ti4+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, one Ti4+, and one Mn3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ti4+, and one Mn3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ti4+, and one Mn3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+, one Ti4+, and one Mn3+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ti4+, and one Mn3+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ti4+, and one Mn3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ti4+, and one Mn3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ti4+, and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La7Ti2Mn8O30 by Materials Project

Sr3La7Ti2Mn8O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.15 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.14 Å. There are seven 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 2.44–2.82 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 2.44–2.81 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.83 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 2.43–2.83 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 2.45–2.81 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 2.44–2.81 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 2.44–2.84 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 two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. There are eight inequivalent Mn+3.12+ sites. In the first Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the second Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.99–2.03 Å. In the third Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 2.00–2.07 Å. In the fourth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the fifth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the sixth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.03 Å. In the seventh Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.97–2.06 Å. In the eighth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn+3.12+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.12+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two equivalent La3+, one Ti4+, and one Mn+3.12+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ti4+, and one Mn+3.12+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.12+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.12+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Mn+3.12+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, one Ti4+, and one Mn+3.12+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.12+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ti4+, and one Mn+3.12+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, one Ti4+, and one Mn+3.12+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn+3.12+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two La3+, one Ti4+, and one Mn+3.12+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaTi2Mn2O12 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 SrLaTiMnO6 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 Sr3LaTi2Mn2O12 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 SrLaTiMnO6 by Materials Project

SrLaTiMnO6 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 twelve equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.81 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–20°. There is three shorter (1.95 Å) and three longer (1.99 Å) Ti–O bond length. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–20°. All Mn–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaTi2Mn2O12 by Materials Project

Sr3LaTi2Mn2O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.79 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six equivalent TiO6 octahedra. There are six shorter (2.78 Å) and six longer (2.82 Å) Sr–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six equivalent MnO6 octahedra. There are six shorter (2.72 Å) and six longer (2.78 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.96 Å) and three longer (1.97 Å) Ti–O bond length. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent MnO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.96 Å) and three longer (1.97 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ti4+, and one Mn+3.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.

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