Materials Data on CuH8N2(OF2)2 by Materials Project

Abstract

CuN2H8(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuN2H8(OF2)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Cu–F bond distances ranging from 1.91–2.49 Å. N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.62 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.56 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one H1+ atom.