DOI: 10.17188/1286406
title: Materials Data on CuH12N2(OF2)2 by Materials Project

description: CuN2H12(OF2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Cu–O bond lengths. All Cu–F bond lengths are 2.00 Å. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to two O2- and four F1- atoms. Both Cu–O bond lengths are 2.27 Å. All Cu–F bond lengths are 1.99 Å. In the third Cu2+ site, Cu2+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Cu–O bond lengths. All Cu–F bond lengths are 2.00 Å. In the fourth Cu2+ site, Cu2+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Cu–O bond lengths. All Cu–F bond lengths are 1.99 Å. In the fifth Cu2+ site, Cu2+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There are one shorter (2.22 Å) and one longer (2.26 Å) Cu–O bond lengths. There are a spread of Cu–F bond distances ranging from 1.98–2.01 Å. In the sixth Cu2+ site, Cu2+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There are one shorter (2.22 Å) and one longer (2.26 Å) Cu–O bond lengths. There are a spread of Cu–F bond distances ranging from 1.98–2.02 Å. In the seventh Cu2+ site, Cu2+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) Cu–O bond lengths. There are a spread of Cu–F bond distances ranging from 1.99–2.02 Å. In the eighth Cu2+ site, Cu2+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There are one shorter (2.22 Å) and one longer (2.26 Å) Cu–O bond lengths. There are a spread of Cu–F bond distances ranging from 1.98–2.02 Å. There are fourteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.03 Å) and two longer (1.05 Å) N–H bond length. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.03 Å) and two longer (1.05 Å) N–H bond length. In the third N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.03 Å) and two longer (1.05 Å) N–H bond length. In the fourth 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. In the fifth 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. In the sixth 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. In the seventh 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. In the eighth 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. In the ninth 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. In the tenth 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. In the eleventh N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.03 Å) and two longer (1.05 Å) N–H bond length. In the twelfth N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.03 Å) and two longer (1.05 Å) N–H bond length. In the thirteenth N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.03 Å) and two longer (1.05 Å) N–H bond length. In the fourteenth N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.03 Å) and two longer (1.05 Å) N–H bond length. There are ninety-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.68 Å. In the second H1+ site, H1+ is bonded in a 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 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.67 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.67 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 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 1.63 Å. In the seventh 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 1.63 Å. In the eighth 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 1.63 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.66 Å. In the tenth H1+ site, H1+ is bonded in a 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 1.65 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.66 Å. In the twelfth H1+ site, H1+ is bonded in a 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 1.65 Å. In the thirteenth H1+ site, H1+ is bonded in a 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 1.65 Å. In the fourteenth H1+ site, H1+ is bonded in a 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 1.65 Å. In the fifteenth H1+ site, H1+ is bonded in a 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 1.65 Å. In the sixteenth H1+ site, H1+ is bonded in a 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 1.65 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.65 Å. In the eighteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.64 Å. In the nineteenth 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 twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.64 Å. In the twenty-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 twenty-second 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 twenty-third H1+ site, H1+ is bonded in a 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 1.67 Å. In the twenty-fourth 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 twenty-fifth H1+ site, H1+ is bonded in a 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 1.67 Å. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.67 Å. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.67 Å. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.67 Å. In the twenty-ninth 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 thirtieth 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 thirty-first H1+ site, H1+ is bonded in a 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 1.66 Å. In the thirty-second 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 thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.67 Å. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.67 Å. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.67 Å. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–N bond length is 1.05 Å. The H–F bond length is 1.67 Å. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.66 Å. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.66 Å. In the thirty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.66 Å. In the fortieth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–N bond length is 1.05 Å. The H–F bond length is 1.66 Å. In the forty-first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the forty-second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the forty-third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the forty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the forty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the forty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the forty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the forty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the forty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fiftieth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifty-first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifty-second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.67 Å. In the fifty-third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifty-fifth 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 fifty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the fifty-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 fifty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the fifty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixtieth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.