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Materials Data on MgCd by Materials Project

MgCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with ten CdMg8 cuboctahedra, corners with twelve MgMg4Cd8 cuboctahedra, edges with five CdMg8 cuboctahedra, edges with eleven MgMg6Cd6 cuboctahedra, faces with six equivalent CdMg8Cd4 cuboctahedra, and faces with eight MgMg4Cd8 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.08–3.15 Å. In the second Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with twelve MgMg4Cd8 cuboctahedra, corners with twelve CdMg8 cuboctahedra, edges with three equivalent MgMg4Cd8 cuboctahedra, edges with nine CdMg8Cd4 cuboctahedra, faces with eight CdMg8 cuboctahedra, and faces with twelve MgMg4Cd8 cuboctahedra. There are two shorter (3.12 Å) and two longer (3.26 Å) Mg–Mg bond lengths. There are four shorter (3.08 Å) and two longer (3.11 Å) Mg–Cd bond lengths. In the third Mg site, Mg is bonded to four Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with sixteen CdMg8Cd4 cuboctahedra, edges with eight equivalent MgMg4Cd8 cuboctahedra, edges with eight CdMg8Cd4 cuboctahedra, faces with two equivalent CdMg8Cd4 cuboctahedra, and faces with twelve MgMg4Cd8 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.15 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg atoms to form distorted CdMg8 cuboctahedra that share corners with eight CdMg8 cuboctahedra, corners with eighteen MgMg4Cd8 cuboctahedra, edges with six MgMg4Cd8 cuboctahedra, edges with ten CdMg8 cuboctahedra, faces with two equivalent MgMg6Cd6 cuboctahedra, and faces with six CdMg8Cd4 cuboctahedra. In the second Cd site, Cd is bonded to six Mg and two equivalent Cd atoms to form distorted CdMg6Cd2 cuboctahedra that share corners with twelve CdMg6Cd2 cuboctahedra, corners with fourteen MgMg4Cd8 cuboctahedra, edges with seven CdMg8 cuboctahedra, edges with nine MgMg4Cd8 cuboctahedra, faces with two equivalent MgMg6Cd6 cuboctahedra, and faces with six CdMg8Cd4 cuboctahedra. Both Cd–Cd bond lengths are 3.16 Å. In the third Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with eighteen CdMg8Cd4 cuboctahedra, edges with five CdMg8 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, faces with eight CdMg8 cuboctahedra, and faces with twelve MgMg4Cd8 cuboctahedra. Both Cd–Cd bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(PO5)4 by Materials Project

Cd5(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.38 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Cd–O bond distances ranging from 2.28–2.41 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with five PO4 tetrahedra, and edges with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Cd–O bond distances ranging from 2.26–2.36 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with seven CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Cd and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one P atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Cd atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Cd and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Cd and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the monoclinic Cm 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 Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with eight MgMg7Cd5 cuboctahedra, edges with ten CdMg8Cd4 cuboctahedra, faces with seven CdMg8Cd4 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. There are one shorter (3.07 Å) and two longer (3.08 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with eight CdMg8Cd4 cuboctahedra, edges with ten MgMg9Cd3 cuboctahedra, faces with eight CdMg8Cd4 cuboctahedra, and faces with twelve MgMg9Cd3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.23 Å. There are a spread of Mg–Cd bond distances ranging from 3.09–3.14 Å. In the third Mg site, Mg is bonded to eight Mg and four Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with six CdMg8Cd4 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with nine CdMg8Cd4 cuboctahedra, and faces with eleven MgMg9Cd3 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.06–3.13 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with six CdMg8Cd4 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with six CdMg8Cd4 cuboctahedra, and faces with fourteen MgMg9Cd3 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. There are two shorter (3.16 Å) and two longer (3.18 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with three equivalent CdMg8Cd4 cuboctahedra, edges with fifteen MgMg9Cd3 cuboctahedra, faces with five CdMg8Cd4 cuboctahedra, and faces with fifteen MgMg9Cd3 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.25 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with three equivalent CdMg8Cd4 cuboctahedra, edges with fifteen MgMg9Cd3 cuboctahedra, faces with five CdMg8Cd4 cuboctahedra, and faces with fifteen MgMg9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with eight equivalent CdMg8Cd4 cuboctahedra, edges with ten MgMg6Cd6 cuboctahedra, faces with eight CdMg8Cd4 cuboctahedra, and faces with twelve MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.20 Å. Both Mg–Cd bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with six MgMg6Cd6 cuboctahedra, edges with twelve CdMg8Cd4 cuboctahedra, faces with six CdMg8Cd4 cuboctahedra, and faces with fourteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.20 Å. All Mg–Cd bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg8Cd4 cuboctahedra, edges with fourteen MgMg8Cd4 cuboctahedra, faces with ten MgMg10Cd2 cuboctahedra, and faces with ten CdMg8Cd4 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. All Mg–Cd bond lengths are 3.13 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with six CdMg8Cd4 cuboctahedra, edges with twelve MgMg10Cd2 cuboctahedra, faces with four CdMg8Cd4 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are two shorter (3.15 Å) and two longer (3.17 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with three equivalent CdMg8Cd4 cuboctahedra, edges with fifteen MgMg8Cd4 cuboctahedra, faces with six CdMg8Cd4 cuboctahedra, and faces with fourteen MgMg10Cd2 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.21 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with three equivalent CdMg8Cd4 cuboctahedra, edges with fifteen MgMg10Cd2 cuboctahedra, faces with six CdMg8Cd4 cuboctahedra, and faces with fourteen MgMg10Cd2 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(AsO5)4 by Materials Project

Cd5(AsO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.32 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.36 Å. In the third Cd site, Cd is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.42 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Cd atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Cd and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(Cd10Ni)2 by Materials Project

Gd(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.42 Å) and twelve longer (3.45 Å) Gd–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdGdCd10Ni cuboctahedra, and faces with six equivalent CdGdCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.10 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.13 Å. In the second Cd site, Cd is bonded to one Gd, one Ni, and ten Cd atoms to form CdGdCd10Ni cuboctahedra that share corners with fifteen equivalent CdGdCd10Ni cuboctahedra, edges with two equivalent CdGdCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdGdCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.35 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Gd and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(Cd10Ni)2 by Materials Project

YNi2Cd20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.42 Å) and twelve longer (3.46 Å) Y–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdYCd10Ni cuboctahedra, and faces with six equivalent CdYCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.09 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.12 Å. In the second Cd site, Cd is bonded to one Y, one Ni, and ten Cd atoms to form distorted CdYCd10Ni cuboctahedra that share corners with fifteen equivalent CdYCd10Ni cuboctahedra, edges with two equivalent CdYCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdYCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.35 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Y and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Cd10Ni)2 by Materials Project

Nd(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.42 Å) and twelve longer (3.47 Å) Nd–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdNdCd10Ni cuboctahedra, and faces with six equivalent CdNdCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.08 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.12 Å. In the second Cd site, Cd is bonded to one Nd, one Ni, and ten Cd atoms to form distorted CdNdCd10Ni cuboctahedra that share corners with fifteen equivalent CdNdCd10Ni cuboctahedra, edges with two equivalent CdNdCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdNdCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.92–3.36 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Nd and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Cd10Ni)2 by Materials Project

Ce(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.43 Å) and twelve longer (3.48 Å) Ce–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdCeCd10Ni cuboctahedra, and faces with six equivalent CdCeCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.07 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.12 Å. In the second Cd site, Cd is bonded to one Ce, one Ni, and ten Cd atoms to form distorted CdCeCd10Ni cuboctahedra that share corners with fifteen equivalent CdCeCd10Ni cuboctahedra, edges with two equivalent CdCeCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdCeCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ce and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Cd10Pd)2 by Materials Project

Ce(PdCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.47 Å) and twelve longer (3.49 Å) Ce–Cd bond lengths. Pd is bonded to twelve Cd atoms to form PdCd12 cuboctahedra that share corners with six equivalent PdCd12 cuboctahedra, edges with eighteen equivalent CdCeCd10Pd cuboctahedra, and faces with six equivalent CdCeCd10Pd cuboctahedra. There are six shorter (2.84 Å) and six longer (3.15 Å) Pd–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pd and six equivalent Cd atoms. There are two shorter (3.01 Å) and four longer (3.18 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to one Ce, one Pd, and ten Cd atoms to form distorted CdCeCd10Pd cuboctahedra that share corners with fifteen equivalent CdCeCd10Pd cuboctahedra, edges with two equivalent CdCeCd10Pd cuboctahedra, edges with three equivalent PdCd12 cuboctahedra, a faceface with one PdCd12 cuboctahedra, and faces with fifteen equivalent CdCeCd10Pd cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.39 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ce and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCd3 by Materials Project

NdCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to twelve Cd atoms to form a mixture of face and corner-sharing NdCd12 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.39 Å) Nd–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Nd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.16–3.51 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Nd and eight Cd atoms. Both Cd–Cd bond lengths are 3.16 Å. In the third Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Nd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.16–3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Cd10Pd)2 by Materials Project

Sm(PdCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.45 Å) and twelve longer (3.47 Å) Sm–Cd bond lengths. Pd is bonded to twelve Cd atoms to form PdCd12 cuboctahedra that share corners with six equivalent PdCd12 cuboctahedra, edges with eighteen equivalent CdSmCd10Pd cuboctahedra, and faces with six equivalent CdSmCd10Pd cuboctahedra. There are six shorter (2.83 Å) and six longer (3.14 Å) Pd–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pd and six equivalent Cd atoms. There are two shorter (3.00 Å) and four longer (3.16 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to one Sm, one Pd, and ten Cd atoms to form distorted CdSmCd10Pd cuboctahedra that share corners with fifteen equivalent CdSmCd10Pd cuboctahedra, edges with two equivalent CdSmCd10Pd cuboctahedra, edges with three equivalent PdCd12 cuboctahedra, a faceface with one PdCd12 cuboctahedra, and faces with fifteen equivalent CdSmCd10Pd cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Sm and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Cd10Ni)2 by Materials Project

Sm(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.41 Å) and twelve longer (3.45 Å) Sm–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdSmCd10Ni cuboctahedra, and faces with six equivalent CdSmCd10Ni cuboctahedra. There are six shorter (2.79 Å) and six longer (3.08 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.12 Å. In the second Cd site, Cd is bonded to one Sm, one Ni, and ten Cd atoms to form distorted CdSmCd10Ni cuboctahedra that share corners with fifteen equivalent CdSmCd10Ni cuboctahedra, edges with two equivalent CdSmCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdSmCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.35 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Sm and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(Cd10Ni)2 by Materials Project

LaNi2Cd20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.43 Å) and twelve longer (3.48 Å) La–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdLaCd10Ni cuboctahedra, and faces with six equivalent CdLaCd10Ni cuboctahedra. There are six shorter (2.81 Å) and six longer (3.08 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.12 Å. In the second Cd site, Cd is bonded to one La, one Ni, and ten Cd atoms to form distorted CdLaCd10Ni cuboctahedra that share corners with fifteen equivalent CdLaCd10Ni cuboctahedra, edges with two equivalent CdLaCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdLaCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent La and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd5 by Materials Project

MgCd5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Cd atoms to form MgCd12 cuboctahedra that share corners with eighteen equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgCd12 cuboctahedra, edges with twelve CdMg2Cd10 cuboctahedra, faces with two equivalent MgCd12 cuboctahedra, and faces with eighteen CdMg2Cd10 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.24 Å) Mg–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form CdMg2Cd10 cuboctahedra that share corners with eighteen equivalent CdMg2Cd10 cuboctahedra, edges with four equivalent MgCd12 cuboctahedra, edges with fourteen CdMg2Cd10 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with sixteen CdMg2Cd10 cuboctahedra. There are six shorter (3.09 Å) and four longer (3.23 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form CdMg2Cd10 cuboctahedra that share corners with eighteen CdMg2Cd10 cuboctahedra, edges with four equivalent MgCd12 cuboctahedra, edges with fourteen CdMg2Cd10 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with sixteen CdMg2Cd10 cuboctahedra. There are three shorter (3.09 Å) and four longer (3.23 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with nine equivalent MgCd12 cuboctahedra, corners with nine equivalent CdMg3Cd9 cuboctahedra, edges with eighteen CdMg2Cd10 cuboctahedra, faces with three equivalent MgCd12 cuboctahedra, and faces with seventeen CdMg2Cd10 cuboctahedra. All Cd–Cd bond lengths are 3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 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 CdCd12 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve equivalent MgMg9Cd3 cuboctahedra, faces with eight CdCd12 cuboctahedra, and faces with twelve equivalent MgMg9Cd3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.26 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.20 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdCd12 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, a faceface with one MgMg9Cd3 cuboctahedra, and faces with nineteen CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.25 Å. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve CdCd12 cuboctahedra, faces with seven equivalent MgMg9Cd3 cuboctahedra, and faces with thirteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å. In the third Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, a faceface with one MgMg9Cd3 cuboctahedra, and faces with nineteen CdCd12 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.25 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Cd10Ni)2 by Materials Project

Pr(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.42 Å) and twelve longer (3.48 Å) Pr–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdPrCd10Ni cuboctahedra, and faces with six equivalent CdPrCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.07 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.12 Å. In the second Cd site, Cd is bonded to one Pr, one Ni, and ten Cd atoms to form distorted CdPrCd10Ni cuboctahedra that share corners with fifteen equivalent CdPrCd10Ni cuboctahedra, edges with two equivalent CdPrCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdPrCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.92–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pr and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Cd10Ni)2 by Materials Project

Tb(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.41 Å) and twelve longer (3.45 Å) Tb–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdTbCd10Ni cuboctahedra, and faces with six equivalent CdTbCd10Ni cuboctahedra. There are six shorter (2.79 Å) and six longer (3.08 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.11 Å. In the second Cd site, Cd is bonded to one Tb, one Ni, and ten Cd atoms to form CdTbCd10Ni cuboctahedra that share corners with fifteen equivalent CdTbCd10Ni cuboctahedra, edges with two equivalent CdTbCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdTbCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.35 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Tb and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗