DOE OSTI2020
Ca5La7Mn7Ru5O36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 2.33–2.85 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 2.37–2.87 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 2.37–2.83 Å. In the fourth 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 2.35–2.81 Å. In the fifth 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 2.37–2.94 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.83 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.80 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.79 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.89 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.86 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two RuO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 2.01–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 2.01–2.09 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Mn–O bond distances ranging from 2.01–2.07 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Mn–O bond distances ranging from 2.05–2.14 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Mn–O bond distances ranging from 2.02–2.13 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.11 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two RuO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Mn–O bond distances ranging from 2.01–2.15 Å. There are five inequivalent Ru+5.40+ sites. In the first Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one RuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ru–O bond distances ranging from 1.98–2.03 Å. In the second Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Ru–O bond distances ranging from 2.01–2.07 Å. In the third Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Ru–O bond distances ranging from 1.94–2.02 Å. In the fourth Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Ru–O bond distances ranging from 1.99–2.06 Å. In the fifth Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one RuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Ru–O bond distances ranging from 1.99–2.02 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ru+5.40+ atoms to form distorted corner-sharing OCa2Ru2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OCaLaMnRu tetrahedra. In the third O2- site, O2- is bonded to two La3+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OLa2MnRu tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ru+5.40+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn2+, and one Ru+5.40+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ru+5.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the sixteenth O2- site, O2- is bonded to one Ca2+, one La3+, and two Mn2+ atoms to form distorted corner-sharing OCaLaMn2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ca2+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OCa2MnRu tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn2+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OCa2MnRu tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn2+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn2+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ru+5.40+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ru+5.40+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn2+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Ca2+ and two Ru+5.40+ atoms to form distorted corner-sharing OCa2Ru2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to two La3+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OLa2MnRu tetrahedra. In the thirty-sixth O2- site, O2- is bonded to two La3+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OLa2MnRu tetrahedra.