Materials Data on Ca2AsClO4 by Materials Project

Abstract

Ca2AsO4Cl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.68 Å. There are one shorter (2.83 Å) and one longer (3.03 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.61 Å. Both Ca–Cl bond lengths are 2.93 Å. 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Ca2+ atoms.