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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrCa3TiMn3O12 by Materials Project

SrCa3TiMn3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.76 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.74 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.91 Å) and four longer (1.93 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.89–1.93 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Ti4+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaTi3Mn5O24 by Materials Project

Sr7CaTi3Mn5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.77 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, corners with four MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. In the second Ti4+ site, 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, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca5TiMn7O24 by Materials Project

Sr3Ca5TiMn7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm 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 four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.77 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.75 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.76 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.74 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.91–1.98 Å. There are five inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.91–1.93 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.89–1.93 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Ti4+, and one Mn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaTi5Mn3O24 by Materials Project

Sr7CaTi5Mn3O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.81 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.79 Å. There are four 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, corners with four equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. In the second Ti4+ site, 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, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 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, corners with four TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa7TiMn7O20 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 SrCaTiMnO6 by Materials Project

SrCaTiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four 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 2.75–2.78 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.78 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, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.89–2.03 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa7Ti2Mn6O24 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 SrCa7Ti3Mn5O24 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 SrCa7TiMn7O21 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 SrCa7Ti3Mn5O21 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 SrCaTiMnO6 by Materials Project

SrCaTiMnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four 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 2.56–3.00 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–3.02 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 11–16°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. Mn4+ 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 11–16°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom.

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