Materials Data on Cu3H10(C4O7)2 by Materials Project

Abstract

Cu3H2(C4O5)2(H2O)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight water molecules and two Cu3H2(C4O5)2 ribbons oriented in the (1, 0, 0) direction. In each Cu3H2(C4O5)2 ribbon, there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.79 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.42 Å. There are four inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the third C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu+1.33+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OCu3H tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+1.33+ and one C+1.75+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.33+ and one C+1.75+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one C+1.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu+1.33+ and one C+1.75+ atom.