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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↗
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Materials Data on CdIn by Materials Project

InCd is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cd is bonded to six equivalent Cd and six equivalent In atoms to form CdCd6In6 cuboctahedra that share corners with eighteen equivalent CdCd6In6 cuboctahedra, edges with six equivalent CdCd6In6 cuboctahedra, edges with twelve equivalent InCd6In6 cuboctahedra, faces with eight equivalent CdCd6In6 cuboctahedra, and faces with twelve equivalent InCd6In6 cuboctahedra. All Cd–Cd bond lengths are 3.32 Å. All Cd–In bond lengths are 3.34 Å. In is bonded to six equivalent Cd and six equivalent In atoms to form InCd6In6 cuboctahedra that share corners with eighteen equivalent InCd6In6 cuboctahedra, edges with six equivalent InCd6In6 cuboctahedra, edges with twelve equivalent CdCd6In6 cuboctahedra, faces with eight equivalent InCd6In6 cuboctahedra, and faces with twelve equivalent CdCd6In6 cuboctahedra. All In–In bond lengths are 3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Pd by Materials Project

PdCd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to twelve equivalent Cd atoms to form PdCd12 cuboctahedra that share corners with twelve equivalent PdCd12 cuboctahedra, edges with twenty-four equivalent CdCd8Pd4 cuboctahedra, faces with six equivalent PdCd12 cuboctahedra, and faces with twelve equivalent CdCd8Pd4 cuboctahedra. All Pd–Cd bond lengths are 3.01 Å. Cd is bonded to four equivalent Pd and eight equivalent Cd atoms to form distorted CdCd8Pd4 cuboctahedra that share corners with twelve equivalent CdCd8Pd4 cuboctahedra, edges with eight equivalent PdCd12 cuboctahedra, edges with sixteen equivalent CdCd8Pd4 cuboctahedra, faces with four equivalent PdCd12 cuboctahedra, and faces with fourteen equivalent CdCd8Pd4 cuboctahedra. All Cd–Cd bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve equivalent MgMg9Cd3 cuboctahedra, faces with eight equivalent CdMg3Cd9 cuboctahedra, and faces with twelve equivalent MgMg9Cd3 cuboctahedra. There are three shorter (3.14 Å) and six longer (3.25 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.04 Å. Cd is bonded to three equivalent Mg and nine equivalent Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve equivalent MgMg9Cd3 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve equivalent CdMg3Cd9 cuboctahedra, faces with eight equivalent MgMg9Cd3 cuboctahedra, and faces with twelve equivalent CdMg3Cd9 cuboctahedra. There are three shorter (3.10 Å) and six longer (3.25 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cd2Cu(SO)2 by Materials Project

Sr2CuCd2(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to four equivalent S and four equivalent O atoms. All Sr–S bond lengths are 3.19 Å. All Sr–O bond lengths are 2.61 Å. Cu is bonded in a square co-planar geometry to two equivalent S and four equivalent O atoms. Both Cu–S bond lengths are 3.03 Å. All Cu–O bond lengths are 2.03 Å. Cd is bonded in a 8-coordinate geometry to four equivalent Cd and four equivalent S atoms. All Cd–Cd bond lengths are 2.87 Å. All Cd–S bond lengths are 3.00 Å. S is bonded in a 9-coordinate geometry to four equivalent Sr, one Cu, and four equivalent Cd atoms. O is bonded to four equivalent Sr and two equivalent Cu atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve equivalent MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve equivalent MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg6Cd6 cuboctahedra, and faces with thirteen equivalent MgMg9Cd3 cuboctahedra. There are six shorter (3.17 Å) and three longer (3.20 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.15 Å. Cd is bonded to six equivalent Mg and six equivalent Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve equivalent MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve equivalent MgMg9Cd3 cuboctahedra, faces with six equivalent CdMg6Cd6 cuboctahedra, and faces with fourteen equivalent MgMg9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCd3 by Materials Project

MnCd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Cd atoms to form MnCd12 cuboctahedra that share corners with twelve equivalent MnCd12 cuboctahedra, edges with twenty-four equivalent CdMn4Cd8 cuboctahedra, faces with six equivalent MnCd12 cuboctahedra, and faces with twelve equivalent CdMn4Cd8 cuboctahedra. All Mn–Cd bond lengths are 3.04 Å. Cd is bonded to four equivalent Mn and eight equivalent Cd atoms to form CdMn4Cd8 cuboctahedra that share corners with twelve equivalent CdMn4Cd8 cuboctahedra, edges with eight equivalent MnCd12 cuboctahedra, edges with sixteen equivalent CdMn4Cd8 cuboctahedra, faces with four equivalent MnCd12 cuboctahedra, and faces with fourteen equivalent CdMn4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.04 Å.

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Materials Data on Cd3P by Materials Project

Cd3P is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cd is bonded to eight equivalent Cd and four equivalent P atoms to form distorted CdCd8P4 cuboctahedra that share corners with twelve equivalent CdCd8P4 cuboctahedra, edges with eight equivalent PCd12 cuboctahedra, edges with sixteen equivalent CdCd8P4 cuboctahedra, faces with four equivalent PCd12 cuboctahedra, and faces with fourteen equivalent CdCd8P4 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å. All Cd–P bond lengths are 3.11 Å. P is bonded to twelve equivalent Cd atoms to form PCd12 cuboctahedra that share corners with twelve equivalent PCd12 cuboctahedra, edges with twenty-four equivalent CdCd8P4 cuboctahedra, faces with six equivalent PCd12 cuboctahedra, and faces with twelve equivalent CdCd8P4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on UCd by Materials Project

UCd crystallizes in the trigonal R3m space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to six equivalent U and four equivalent Cd atoms. All U–U bond lengths are 2.93 Å. All U–Cd bond lengths are 3.39 Å. Cd is bonded in a 10-coordinate geometry to four equivalent U and six equivalent Cd atoms. All Cd–Cd bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Te3Se by Materials Project

Cd4Te3Se is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and one Se2- atom to form corner-sharing CdTe3Se tetrahedra. All Cd–Te bond lengths are 2.85 Å. The Cd–Se bond length is 2.70 Å. In the second Cd2+ site, Cd2+ is bonded to one Te2- and three equivalent Se2- atoms to form corner-sharing CdTeSe3 tetrahedra. The Cd–Te bond length is 2.87 Å. All Cd–Se bond lengths are 2.77 Å. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.85 Å) and one longer (2.86 Å) Cd–Te bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.85 Å) and one longer (2.86 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with three equivalent SeCd4 tetrahedra and corners with nine TeCd4 tetrahedra. In the second Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the third Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with three equivalent SeCd4 tetrahedra and corners with nine TeCd4 tetrahedra. Se2- is bonded to four Cd2+ atoms to form SeCd4 tetrahedra that share corners with six TeCd4 tetrahedra and corners with six equivalent SeCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Cd by Materials Project

Mg5Cd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with six equivalent CdMg6Cd6 cuboctahedra, and faces with fourteen MgMg9Cd3 cuboctahedra. There are six shorter (3.15 Å) and three longer (3.23 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.19 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, a faceface with one CdMg6Cd6 cuboctahedra, and faces with nineteen MgMg9Cd3 cuboctahedra. There are six shorter (3.15 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg9Cd3 cuboctahedra. There are six shorter (3.15 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, a faceface with one CdMg6Cd6 cuboctahedra, and faces with nineteen MgMg9Cd3 cuboctahedra. There are six shorter (3.15 Å) and three longer (3.23 Å) Mg–Mg bond lengths. Cd is bonded to six equivalent Mg and six equivalent Cd atoms to form CdMg6Cd6 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve equivalent MgMg9Cd3 cuboctahedra, faces with six equivalent CdMg6Cd6 cuboctahedra, and faces with fourteen MgMg9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14AlCdO16 by Materials Project

Mg14CdAlO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.27 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.97–2.23 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CdO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Mg–O bond distances ranging from 2.14–2.22 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CdO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cd–O bond distances ranging from 2.16–2.49 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CdO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–O bond distances ranging from 1.83–2.16 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. Both O–Mg bond lengths are 2.16 Å. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four Mg and two equivalent Cd atoms to form OMg4Cd2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Cd2 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four Mg, one Cd, and one Al atom to form distorted OMg4AlCd octahedra that share corners with six OMg4AlCd octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlCd octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlCd octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.14 Å) and two longer (2.16 Å) O–Mg bond lengths.

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DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Cd atoms to form MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve equivalent CdMg3Cd9 cuboctahedra, faces with six equivalent MgMg6Cd6 cuboctahedra, and faces with fourteen equivalent CdMg3Cd9 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Cd bond lengths are 3.17 Å. Cd is bonded to three equivalent Mg and nine equivalent Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve equivalent CdMg3Cd9 cuboctahedra, faces with seven equivalent MgMg6Cd6 cuboctahedra, and faces with thirteen equivalent CdMg3Cd9 cuboctahedra. There are six shorter (3.15 Å) and three longer (3.22 Å) Cd–Cd bond lengths.

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Materials Data on CdC2O7 by Materials Project

CdC2O5O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one CdC2O5 ribbon oriented in the (1, 0, 0) direction. In the CdC2O5 ribbon, Cd is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.06–2.79 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one C atom. In the third O site, O is bonded in a single-bond geometry to one Cd and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one C atom. In the fifth O site, O is bonded in a single-bond geometry to one Cd atom.

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Materials Data on Cd3Ni by Materials Project

NiCd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded to twelve equivalent Cd atoms to form NiCd12 cuboctahedra that share corners with twelve equivalent NiCd12 cuboctahedra, edges with twenty-four equivalent CdCd8Ni4 cuboctahedra, faces with six equivalent NiCd12 cuboctahedra, and faces with twelve equivalent CdCd8Ni4 cuboctahedra. All Ni–Cd bond lengths are 2.96 Å. Cd is bonded to four equivalent Ni and eight equivalent Cd atoms to form CdCd8Ni4 cuboctahedra that share corners with twelve equivalent CdCd8Ni4 cuboctahedra, edges with eight equivalent NiCd12 cuboctahedra, edges with sixteen equivalent CdCd8Ni4 cuboctahedra, faces with four equivalent NiCd12 cuboctahedra, and faces with fourteen equivalent CdCd8Ni4 cuboctahedra. All Cd–Cd bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
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Materials Data on TiCd3 by Materials Project

TiCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Cd atoms to form TiCd12 cuboctahedra that share corners with six equivalent TiCd12 cuboctahedra, corners with twelve equivalent CdTi4Cd8 cuboctahedra, edges with eighteen equivalent CdTi4Cd8 cuboctahedra, faces with eight equivalent TiCd12 cuboctahedra, and faces with twelve equivalent CdTi4Cd8 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.10 Å) Ti–Cd bond lengths. Cd is bonded to four equivalent Ti and eight equivalent Cd atoms to form distorted CdTi4Cd8 cuboctahedra that share corners with four equivalent TiCd12 cuboctahedra, corners with fourteen equivalent CdTi4Cd8 cuboctahedra, edges with six equivalent TiCd12 cuboctahedra, edges with twelve equivalent CdTi4Cd8 cuboctahedra, faces with four equivalent TiCd12 cuboctahedra, and faces with sixteen equivalent CdTi4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.03–3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCd2 by Materials Project

LuCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu is bonded to two equivalent Lu and twelve equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing LuLu2Cd12 cuboctahedra. Both Lu–Lu bond lengths are 3.43 Å. There are six shorter (3.29 Å) and six longer (3.35 Å) Lu–Cd bond lengths. Cd is bonded in a 11-coordinate geometry to six equivalent Lu and five equivalent Cd atoms. There are three shorter (2.84 Å) and two longer (3.43 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCd2 by Materials Project

ErCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded to two equivalent Er and six equivalent Cd atoms to form ErEr2Cd6 hexagonal bipyramids that share corners with two equivalent ErEr2Cd6 hexagonal bipyramids, corners with six equivalent CdEr3Cd5 hexagonal bipyramids, edges with six equivalent ErEr2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdEr3Cd5 hexagonal bipyramids. Both Er–Er bond lengths are 3.21 Å. All Er–Cd bond lengths are 3.15 Å. Cd is bonded to three equivalent Er and five equivalent Cd atoms to form distorted CdEr3Cd5 hexagonal bipyramids that share corners with three equivalent ErEr2Cd6 hexagonal bipyramids, corners with five equivalent CdEr3Cd5 hexagonal bipyramids, edges with nine equivalent ErEr2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdEr3Cd5 hexagonal bipyramids. There are three shorter (3.16 Å) and two longer (3.21 Å) Cd–Cd bond lengths.

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