DOE OSTI2020
BaLa5TiCr5O18 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.68–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with five CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–3.09 Å. There are ten inequivalent La3+ sites. In the first 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 2.49–2.90 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 2.39–2.85 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 2.38–2.83 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 2.38–2.84 Å. In the fifth 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 2.41–2.90 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 2.39–2.84 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 2.38–2.84 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.91 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 2.38–2.84 Å. In the tenth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.86 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 and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CrO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. There are ten inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent CrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are two shorter (2.00 Å) and four longer (2.01 Å) Cr–O bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. In the eighth Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent CrO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Cr–O bond distances ranging from 1.98–2.03 Å. In the tenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Cr–O bond distances ranging from 1.98–2.02 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, one Ti4+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, one Ti4+, and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Cr3+ atoms.