DOI: 10.17188/1744349
title: Materials Data on Ba3SrCa2(WO6)2 by Materials Project

description: Ba3SrCa2(WO6)2 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 twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.24 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.28 Å. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–3.00 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are three shorter (2.31 Å) and three longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are two shorter (2.30 Å) and four longer (2.31 Å) Ca–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There is three shorter (1.96 Å) and three longer (1.97 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There is three shorter (1.96 Å) and three longer (1.97 Å) W–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent Sr2+, one Ca2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom.