Materials Data on Ba6Li2Si4ClO15 by Materials Project

Abstract

Li2Ba6Si4O15Cl crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent O atoms. All Li–O bond lengths are 1.98 Å. There are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent SiO4 tetrahedra. There are six shorter (2.89 Å) and six longer (3.33 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 10-coordinate geometry to nine O and one Cl atom. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. The Ba–Cl bond length is 3.05 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.08 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to nine O and three equivalent Cl atoms. There are six shorter (2.88 Å) and three longer (3.33 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.33 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Ba and one Si atom. In the second O site, O is bonded in a linear geometry to three equivalent Ba and two equivalent Si atoms. In the third O site, O is bonded in a distorted linear geometry to four Ba and one Si atom. In the fourth O site, O is bonded in a distorted linear geometry to one Li, four Ba, and one Si atom. Cl is bonded to five Ba atoms to form corner-sharing ClBa5 trigonal bipyramids.