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DOE OSTI2020

Materials Data on RbCdCl3 by Materials Project

RbCdCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.38–3.93 Å. Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.77 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCdCl3 by Materials Project

KCdCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.28–3.54 Å. Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.55–2.75 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH4NCl3 by Materials Project

NH4CdCl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four ammonium 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 edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.58–2.76 Å. There are three 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 T-shaped geometry to three equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCdCl3 by Materials Project

TlCdCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.57–2.75 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.28–3.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one Tl1+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CdCl4 by Materials Project

Na2CdCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.86–3.01 Å. Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are two shorter (2.62 Å) and four longer (2.71 Å) Cd–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing ClNa4Cd trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CdCl4 by Materials Project

Rb2CdCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.28–3.77 Å. Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.62 Å) and four longer (2.66 Å) Cd–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cd2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cd2+ atom to form distorted ClRb5Cd octahedra that share corners with seventeen ClRb4Cd2 octahedra, edges with eight equivalent ClRb5Cd octahedra, and faces with four equivalent ClRb4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.

36 MATERIALS SCIENCE↗
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 CdCl2 by Materials Project

CdCl2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CdCl2 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent Cl1- atoms to form edge-sharing CdCl6 octahedra. There are two shorter (2.67 Å) and four longer (2.69 Å) Cd–Cl bond lengths. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
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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 Cd4NiH20(ClO)10 by Materials Project

NiCd4H16(O4Cl5)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two NiCd4H16(O4Cl5)2 sheets oriented in the (0, 1, 0) direction. In each NiCd4H16(O4Cl5)2 sheet, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.07 Å) and two longer (2.11 Å) Ni–O bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.58–2.71 Å. In the second Cd2+ site, Cd2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.41 Å. There are a spread of Cd–Cl bond distances ranging from 2.60–2.83 Å. There are eight 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 0.98 Å. In the second 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 third 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 fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.11 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Cd2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. 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 water-like geometry to two Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2H11C2NCl5O2 by Materials Project

((CH3)2NH2)2(Cd2H2OCl5)2H2O2 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four dimethylazanium molecules; four water molecules; and two Cd2H2OCl5 ribbons oriented in the (0, 0, 1) direction. In each Cd2H2OCl5 ribbon, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.62–2.75 Å. In the second Cd2+ site, Cd2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.39 Å. There are a spread of Cd–Cl bond distances ranging from 2.57–2.79 Å. There are two inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Cd2+ and two H+0.82+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH3Cl3O by Materials Project

CdH3OCl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two CdH3OCl3 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.59–2.79 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.04 Å. The H–Cl bond length is 1.90 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cd2+ and two equivalent H1+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdCl4 by Materials Project

CdCl4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two CdCl4 sheets oriented in the (0, 1, 0) direction. Cd is bonded to six Cl atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.43 Å) and four longer (2.65 Å) Cd–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cd atom. In the second Cl site, Cl is bonded in a linear geometry to two equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHCl3 by Materials Project

(CdCl3)2H2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one hydrogen molecule and one CdCl3 framework. In the CdCl3 framework, Cd2+ is bonded to six equivalent Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Cl bond lengths are 2.61 Å. Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCd(ClO)4 by Materials Project

BaCd(OCl)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to two O and six Cl atoms. There are one shorter (3.36 Å) and one longer (3.40 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.05–3.78 Å. Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.65–2.73 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Cd atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Cd atoms. In the third Cl site, Cl is bonded in a distorted water-like geometry to two equivalent Ba and one Cd atom. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdNCl3 by Materials Project

NCdCl3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NCdCl3 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to six Cl1- atoms to form distorted face-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.87 Å. N1+ is bonded in a water-like geometry to two Cl1- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) N–Cl bond length. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N1+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗