Materials Data on CuH12N2(OF2)2 by Materials Project

Abstract

CuN2H12(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Cu–O bond lengths are 1.96 Å. There are two shorter (1.96 Å) and two longer (2.42 Å) Cu–F bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.62 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.64 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.64 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.54 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent H1+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two H1+ atoms.