DOE OSTI2020
Ba4La8Mn11SnO36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with six BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one SnO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.68–3.12 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with nine BaO12 cuboctahedra, a faceface with one SnO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.68–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with nine BaO12 cuboctahedra, faces with two equivalent SnO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.05 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.03 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 2.47–2.84 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 2.47–2.87 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 2.47–2.91 Å. In the sixth La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with nine BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.92 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 2.50–2.83 Å. In the eighth La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.88 Å. There are eleven inequivalent Mn+3.27+ sites. In the first Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Mn–O bond distances ranging from 1.97–2.04 Å. In the second Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the third Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the fourth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Mn–O bond distances ranging from 2.00–2.03 Å. In the fifth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five MnO6 octahedra, faces with two BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the sixth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Mn–O bond distances ranging from 2.00–2.06 Å. In the seventh Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the eighth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. In the ninth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the tenth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four MnO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. In the eleventh Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five MnO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are three shorter (2.06 Å) and three longer (2.07 Å) Sn–O bond lengths. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.27+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, one Mn+3.27+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Mn+3.27+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Mn+3.27+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Mn+3.27+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.27+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, and two Mn+3.27+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Mn+3.27+, and one Sn4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Mn+3.27+, and one Sn4+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Mn+3.27+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.27+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, and two Mn+3.27+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, and two Mn+3.27+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, and two Mn+3.27+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, and two Mn+3.27+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Mn+3.27+, and one Sn4+ atom. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Mn+3.27+, and one Sn4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, and two Mn+3.27+ atoms.