Materials Data on Ba8SrCa3(WO6)4 by Materials Project

Abstract

Ba8SrCa3(WO6)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.36 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.35 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.30 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. All Sr–O bond lengths are 2.41 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. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ca–O bond distances ranging from 2.33–2.35 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.34 Å) and four longer (2.35 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 a cornercorner with one SrO6 octahedra and corners with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom.