Materials Data on CsMgH12(ClO2)3 by Materials Project

Abstract

CsCl3Mg(H2O)6 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two magnesium;hexahydrate molecules and one CsCl3 framework. In the CsCl3 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cs–Cl bond distances ranging from 3.39–3.44 Å. In the second Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cs–Cl bond distances ranging from 3.40–3.45 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cs1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cs1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms.