Materials Data on Mg2Cu2CO11 by Materials Project

Mg2Cu2CO11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.28 Å. Cu is bonded to five O atoms to form edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.84–2.04 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Cu atom. In the second O site, O is bonded in an L-shaped geometry to one Mg and one Cu atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Mg, one Cu, and one O atom. The O–O bond length is 1.46 Å. In the sixth O site, O is bonded in a water-like geometry to two equivalent Cu atoms.