DOI: 10.17188/1738038
title: Materials Data on Ba2Sr2CaTi5O15 by Materials Project

description: Ba2Sr2CaTi5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm 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 three equivalent BaO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six SrO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with three BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.89 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six SrO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with three BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.89 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.84 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.84 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.79 Å. There are five 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, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, two Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, two Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, and two equivalent Ti4+ atoms.