Materials Data on Ba8Sr3Ca(WO6)4 by Materials Project

Abstract

Ba8Sr3Ca(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 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.22 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.15 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, 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 17–18°. There are a spread of Sr–O bond distances ranging from 2.43–2.45 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedral tilt angles are 18°. All Sr–O bond lengths are 2.43 Å. 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 15–16°. There are two shorter (2.36 Å) and four longer (2.37 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 two equivalent CaO6 octahedra and corners with four SrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of W–O bond distances ranging from 1.95–1.98 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one CaO6 octahedra and corners with five SrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of W–O bond distances ranging from 1.95–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom.