Materials Data on CuH2N2O7 by Materials Project
CuN2H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuN2H2O7 ribbons oriented in the (0, 1, 0) direction. Cu2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.38 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.