Materials Data on Mg2CClO6 by Materials Project

Mg2CO6Cl 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 2.03–2.14 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 2.03–2.13 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Mg and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.61 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one C atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Mg and one C atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom. Cl is bonded in a single-bond geometry to one O atom.