Materials Data on Cd(HN2)4 by Materials Project

Abstract

Cd(N2H)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six N+0.75- atoms to form corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Cd–N bond distances ranging from 2.36–2.44 Å. In the second Cd2+ site, Cd2+ is bonded to six N+0.75- atoms to form a mixture of edge and corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Cd–N bond distances ranging from 2.32–2.48 Å. There are sixteen inequivalent N+0.75- sites. In the first N+0.75- site, N+0.75- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+0.75- site, N+0.75- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N+0.75- site, N+0.75- is bonded in a linear geometry to two N+0.75- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the fourth N+0.75- site, N+0.75- is bonded in a bent 120 degrees geometry to one Cd2+ and one N+0.75- atom. The N–N bond length is 1.19 Å. In the fifth N+0.75- site, N+0.75- is bonded in a single-bond geometry to one N+0.75- atom. The N–N bond length is 1.17 Å. In the sixth N+0.75- site, N+0.75- is bonded in a linear geometry to two N+0.75- atoms. There is one shorter (1.18 Å) and one longer (1.19 Å) N–N bond length. In the seventh N+0.75- site, N+0.75- is bonded in a bent 120 degrees geometry to one Cd2+ and one N+0.75- atom. The N–N bond length is 1.19 Å. In the eighth N+0.75- site, N+0.75- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one N+0.75- atom. In the ninth N+0.75- site, N+0.75- is bonded in a single-bond geometry to one N+0.75- atom. In the tenth N+0.75- site, N+0.75- is bonded in a bent 120 degrees geometry to one Cd2+ and one N+0.75- atom. In the eleventh N+0.75- site, N+0.75- is bonded in a linear geometry to two N+0.75- atoms. In the twelfth N+0.75- site, N+0.75- is bonded in a linear geometry to two N+0.75- atoms. The N–N bond length is 1.21 Å. In the thirteenth N+0.75- site, N+0.75- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N+0.75- atom. In the fourteenth N+0.75- site, N+0.75- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fifteenth N+0.75- site, N+0.75- is bonded in a trigonal planar geometry to two Cd2+ and one N+0.75- atom. In the sixteenth N+0.75- site, N+0.75- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.75- atom.