DOI: 10.17188/1662735
title: Materials Data on Ba4ScTi4BiO15 by Materials Project

description: Ba4ScTi4BiO15 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 BiO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent ScO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one BiO12 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 2.84–2.90 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one BiO12 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 2.84–2.90 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one BiO12 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 2.84–2.90 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent ScO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.02 Å) and four longer (2.11 Å) Sc–O bond lengths. 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 ScO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent BiO12 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 1.94–2.04 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 two shorter (2.01 Å) and four longer (2.02 Å) Ti–O bond lengths. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent TiO6 octahedra. There are ten shorter (2.80 Å) and two longer (2.87 Å) Bi–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, two equivalent Ti4+, and one Bi3+ atom. Both O–Ti bond lengths are 2.02 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sc3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, two equivalent Ti4+, and one Bi3+ atom. There are two shorter (2.87 Å) and one longer (2.90 Å) O–Ba bond lengths. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ 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 two equivalent Ba2+, one Sc3+, one Ti4+, and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms.