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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CdH16C4(NCl2)2 by Materials Project

(C2H5NH3)2CdCl4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight methane molecules; eight methylammonium molecules; and two CdCl4 sheets oriented in the (0, 0, 1) direction. In each CdCl4 sheet, Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cd–Cl bond distances ranging from 2.60–2.74 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH8C2NCl3 by Materials Project

CdCl3(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two CdCl3 ribbons oriented in the (1, 0, 0) direction. In each CdCl3 ribbon, Cd2+ is bonded to six Cl1- atoms to form face-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.62–2.76 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted 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. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH9C3NCl3 by Materials Project

CdCl3C3NH9 crystallizes in the hexagonal P6_3/m space group. The structure is one-dimensional and consists of two trimethylamine molecules and one CdCl3 ribbon oriented in the (0, 0, 1) direction. In the CdCl3 ribbon, Cd2+ is bonded to six equivalent Cl1- atoms to form face-sharing CdCl6 octahedra. All Cd–Cl bond lengths are 2.69 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH12C2(NCl2)2 by Materials Project

(CH3NH3)2CdCl4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight methylammonium molecules and two CdCl4 sheets oriented in the (0, 1, 0) direction. In each CdCl4 sheet, Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.58 Å) and four longer (2.69 Å) Cd–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3H36C10N5Cl11 by Materials Project

Cd3C4N2H16Cl11((CH3)2NH2)2CNHCH3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four aziridinium molecules, eight dimethylazanium molecules, and four Cd3C4N2H16Cl11 clusters. In each Cd3C4N2H16Cl11 cluster, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form face-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.78 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form face-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.81 Å. There are two inequivalent C+1.60- sites. In the first C+1.60- site, C+1.60- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C+1.60- site, C+1.60- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a distorted tetrahedral geometry to two C+1.60- and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are eight 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 C+1.60- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.12 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. There are eight 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 a 3-coordinate geometry to two Cd2+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗