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Materials Data on Cd(NCl)2 by Materials Project

CdCl2N2 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of four ammonia molecules and two CdCl2 ribbons oriented in the (0, 0, 1) direction. In each CdCl2 ribbon, Cd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Cd–Cl bond lengths are 2.57 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on CdH6(NCl)2 by Materials Project

CdH6(NCl)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two CdH6(NCl)2 ribbons oriented in the (0, 0, 1) direction. Cd2+ is bonded to two equivalent N3- and four Cl1- atoms to form edge-sharing CdN2Cl4 octahedra. Both Cd–N bond lengths are 2.28 Å. There are two shorter (2.76 Å) and two longer (2.78 Å) Cd–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on CdH8C4(NCl)2 by Materials Project

CdC4H8(NCl)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CdC4H8(NCl)2 ribbons oriented in the (0, 0, 1) direction. Cd2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form edge-sharing CdN2Cl4 octahedra. Both Cd–N bond lengths are 2.46 Å. There are two shorter (2.64 Å) and two longer (2.69 Å) Cd–Cl bond lengths. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.43 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.44 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. N3- is bonded in a distorted trigonal planar geometry to one Cd2+ and two C+0.50- atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗