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DOE OSTI2020

Materials Data on BaLaTiCrO6 by Materials Project

BaLaTiCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmma 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 BaO12 cuboctahedra that share corners with five LaO12 cuboctahedra, corners with seven BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.92 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five BaO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.83 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.88 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 TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cr–O bond distances ranging from 1.97–1.99 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2TiCr2O9 by Materials Project

BaLa2TiCr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm 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 BaO12 cuboctahedra that share corners with five LaO12 cuboctahedra, corners with seven BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.92 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five BaO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.85 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.85 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 CrO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ti–O bond length. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.97 Å) and four longer (1.98 Å) Cr–O bond length. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.97 Å) and four longer (1.98 Å) Cr–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. There are one shorter (2.58 Å) and two longer (2.81 Å) O–La bond lengths. Both O–Cr bond lengths are 1.99 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cr3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. The O–Ba bond length is 2.94 Å. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa5TiCr5O18 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3La7Ti3Cr7O30 by Materials Project

Ba3La7Ti3Cr7O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.71–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.69–3.14 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.64–3.15 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.91 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 2.40–2.87 Å. In the third 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 2.41–2.91 Å. In the fourth 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 2.40–2.90 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 2.45–2.89 Å. In the sixth 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 2.40–2.87 Å. In the seventh 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 2.43–3.11 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, corners with four CrO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. There are seven inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the third 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 9–24°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. 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 18–24°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 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 18–23°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Cr–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 2-coordinate geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three La3+, one Ti4+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, one Ti4+, and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two 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 2-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, one Ti4+, and one Cr3+ atom. 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 3-coordinate geometry to three La3+ and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to four 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 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom. 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 2-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa3TiCr3O12 by Materials Project

BaLa3TiCr3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–3.21 Å. There are three inequivalent La3+ sites. In the first 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 2.43–2.97 Å. In the second 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 2.42–2.83 Å. In the third 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 2.39–2.82 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There is two shorter (1.95 Å) and four longer (2.00 Å) Ti–O bond length. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. There are eight 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 5-coordinate geometry to two equivalent Ba2+, one La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa4TiCr4O15 by Materials Project

BaLa4TiCr4O15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.90 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.86 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.82 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.86 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.95 Å) and two longer (1.97 Å) Ti–O bond length. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is four shorter (1.98 Å) and two longer (2.00 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.97 Å) and two longer (1.98 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa3TiCr3O12 by Materials Project

BaLa3TiCr3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.90 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.86 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.82 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.96 Å) and two longer (1.98 Å) Ti–O bond length. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is four shorter (1.98 Å) and two longer (2.01 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2TiCr2O9 by Materials Project

BaLa2TiCr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten equivalent LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.92 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five equivalent BaO12 cuboctahedra, corners with seven equivalent LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.88 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There is four shorter (1.99 Å) and two longer (2.00 Å) Cr–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three equivalent La3+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4LaTi4CrO15 by Materials Project

Ba4LaTi4CrO15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.91 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 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 eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.91 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.85 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 CrO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.01 Å) and four longer (2.03 Å) Cr–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent La3+, and two equivalent Cr3+ atoms. The O–Ba bond length is 2.79 Å. Both O–La bond lengths are 2.85 Å. Both O–Cr bond lengths are 2.01 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. Both O–Ti bond lengths are 2.01 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗