Materials Data on ZnHC4O3 by Materials Project

Abstract

CZnC2O3CH crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of eighteen methane molecules; eighteen methane molecules; and six ZnC2O3 ribbons oriented in the (0, 0, 1) direction. In each ZnC2O3 ribbon, Zn2+ is bonded to five O2- atoms to form distorted edge-sharing ZnO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.12 Å. There are two inequivalent C+0.75+ sites. In the first C+0.75+ site, C+0.75+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the second C+0.75+ site, C+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one C+0.75+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one C+0.75+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+0.75+ atom.