Materials Data on CuH6(NO)4 by Materials Project

Abstract

CuH6(NO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CuH6(NO)4 ribbon oriented in the (1, 0, 0) direction. Cu2+ is bonded in an octahedral geometry to four N and two equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.09 Å) Cu–N bond lengths. Both Cu–O bond lengths are 2.58 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Cu2+ and two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N site, N is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N atom.