Materials Data on Ca3Ge(ClO2)2 by Materials Project

Abstract

Ca3GeO4Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.59 Å. There are a spread of Ca–Cl bond distances ranging from 2.83–3.24 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.70 Å. Both Ca–Cl bond lengths are 2.81 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Ca2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. Cl1- is bonded in a 3-coordinate geometry to four Ca2+ atoms.