Materials Data on ZnHCO4 by Materials Project

Abstract

ZnCHO4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Zn is bonded to six O atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.32 Å. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Zn and one C atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn and one H atom.