Materials Data on Mg2Cu2H2CO9 by Materials Project

Abstract

Mg2Cu2CH2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to five O atoms to form distorted edge-sharing MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.10 Å. Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.90 Å. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Mg, one Cu, and one H atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to one C and two equivalent H atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Cu atom.