Materials Data on CuH7C4N3O7 by Materials Project

Abstract

CuC4N3H7O7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four CuC4N3H7O7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square pyramidal geometry to one N3- and four O2- atoms. The Cu–N bond length is 2.00 Å. There are a spread of Cu–O bond distances ranging from 1.96–2.31 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square pyramidal geometry to one N3- and four O2- atoms. The Cu–N bond length is 1.99 Å. There are a spread of Cu–O bond distances ranging from 1.93–2.55 Å. There are eight inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.36 Å) C–N bond length. In the third C+3.50+ site, C+3.50+ is bonded in a water-like geometry to two N3- atoms. Both C–N bond lengths are 1.35 Å. In the fourth C+3.50+ site, C+3.50+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. In the fifth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the sixth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the seventh C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.36 Å) C–N bond length. In the eighth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two C+3.50+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one C+3.50+, one N3-, and one H1+ atom. The N–N bond length is 1.34 Å. The N–H bond length is 1.05 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one C+3.50+ and one N3- atom. The N–N bond length is 1.34 Å. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one C+3.50+, one N3-, and one H1+ atom. The N–H bond length is 1.07 Å. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to one C+3.50+ and one N3- atom. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two C+3.50+ atoms. There are fourteen 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.64 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.68 Å. In the 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 tenth 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one C+3.50+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one C+3.50+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C+3.50+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+3.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.