Materials Data on Mg2CClO7 by Materials Project

Abstract

Mg2CO7Cl crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.71 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.13 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Mg and one O atom. The O–O bond length is 1.53 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Mg and one C atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one O, and one Cl atom. The O–Cl bond length is 2.17 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. Cl is bonded in a single-bond geometry to one O atom.