Materials Data on Ba3Sr2As3ClO12 by Materials Project

Abstract

Ba3Sr2As3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.21 Å. Both Ba–Cl bond lengths are 3.29 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.66 Å) and three longer (3.05 Å) Sr–O bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, two equivalent Sr2+, and one As5+ atom to form distorted OBaSr2As tetrahedra that share corners with two equivalent ClBa6 octahedra and edges with two equivalent OBaSr2As tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Sr2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Sr2+, and one As5+ atom. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six equivalent OBaSr2As tetrahedra and faces with two equivalent ClBa6 octahedra.