Materials Data on CuH14C3NCl3O2 by Materials Project

Abstract

(C3H7NH3)2(CuH4(OCl)2)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrochloric acid molecules; four trimethylazanium molecules; and two CuH4(OCl)2 ribbons oriented in the (1, 0, 0) direction. In each CuH4(OCl)2 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O2 octahedra. Both Cu–O bond lengths are 2.00 Å. There are two shorter (2.28 Å) and two longer (3.03 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O2 octahedra. Both Cu–O bond lengths are 2.05 Å. There are two shorter (2.30 Å) and two longer (2.86 Å) Cu–Cl bond lengths. There are four 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 0.99 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. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu2+ atoms.