Materials Data on CdH9C2(N2O5)2 by Materials Project

Abstract

CdC2H9(N2O5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two CdC2H9(N2O5)2 ribbons oriented in the (0, 1, 0) direction. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.46 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a distorted trigonal planar geometry to one N+0.50+, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.27 Å. In the second C+3.50+ site, C+3.50+ is bonded in a distorted bent 120 degrees geometry to one N+0.50+ and one O2- atom. The C–N bond length is 1.31 Å. The C–O bond length is 1.24 Å. There are four inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a distorted bent 120 degrees geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+0.50+ site, N+0.50+ is bonded in a distorted bent 120 degrees geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N+0.50+ site, N+0.50+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fourth N+0.50+ site, N+0.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.31 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50+ atom. In the fifth 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 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one N+0.50+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+0.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one N+0.50+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+0.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N+0.50+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms.