Materials Data on CuH6C2O7 by Materials Project
CuH4(CO3)2H2O crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of four water molecules and two CuH4(CO3)2 ribbons oriented in the (0, 1, 0) direction. In each CuH4(CO3)2 ribbon, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.14 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.