Materials Data on Mg2Cu2CO11 by Materials Project

Abstract

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 1.91–2.42 Å. Cu is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.66 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O sites. In the first 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 1.52 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Mg, one Cu, and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cu and one C atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Mg, one Cu, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Cu and one O atom.