DOI: 10.17188/1308467
title: Materials Data on CuH12N2(OF2)2 by Materials Project

description: (CuNH8O2F3)2NH3NH4HF2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonium molecules, four hydrogen fluoride hydrogen fluoride molecules, and one CuNH8O2F3 framework. In the CuNH8O2F3 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.95 Å) and one longer (1.96 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.00–2.63 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.92 Å) and one longer (1.97 Å) Cu–O bond length. There are one shorter (2.03 Å) and one longer (2.13 Å) Cu–F bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.06 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one F1- atom. The H–F bond length is 1.56 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.53 Å. 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- atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.10 Å. The H–F bond length is 1.30 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth 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 eleventh 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 1.49 Å. In the twelfth 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 1.62 Å. In the thirteenth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.49 Å. In the fourteenth 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 1.62 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar 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. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cu2+ and one H1+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Cu2+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two H1+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms.