Materials Data on Ca2GaClO8 by Materials Project

Abstract

(Ca2GaO8)2Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrochloric acid molecule and one Ca2GaO8 sheet oriented in the (0, 0, 1) direction. In the Ca2GaO8 sheet, Ca is bonded to seven O atoms to form distorted edge-sharing CaO7 hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.38–2.47 Å. Ga is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.94–1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Ga atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Ga atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Ga atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca atom.