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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↗
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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↗
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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↗
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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↗
DOE OSTI2020

Materials Data on Pr(Cd10Pd)2 by Materials Project

Pr(PdCd10)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 (3.46 Å) and twelve longer (3.48 Å) Pr–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 CdPrCd10Pd cuboctahedra, and faces with six equivalent CdPrCd10Pd 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 (3.17 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to one Pr, one Pd, and ten Cd atoms to form distorted CdPrCd10Pd cuboctahedra that share corners with fifteen equivalent CdPrCd10Pd cuboctahedra, edges with two equivalent CdPrCd10Pd cuboctahedra, edges with three equivalent PdCd12 cuboctahedra, a faceface with one PdCd12 cuboctahedra, and faces with fifteen equivalent CdPrCd10Pd cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.92–3.39 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 OSTI2023

Cadmium alters whole animal ionome and promotes the re-distribution of iron in intestinal cells of Caenorhabditis elegans

The chronic exposure of humans to the toxic metal cadmium (Cd), either occupational or from food and air, causes various diseases, including neurodegenerative conditions, dysfunction of vital organs, and cancer. While the toxicology of Cd and its effect on the homeostasis of biologically relevant elements is increasingly recognized, the spatial distribution of Cd and other elements in Cd toxicity-caused diseases is still poorly understood. Here, we use Caenorhabditis elegans as a non-mammalian multicellular model system to determine the distribution of Cd at the tissue and cellular resolution and its effect on the internal levels and the distribution of biologically relevant elements. Using inductively coupled plasma-mass spectrophotometry (ICP-MS), we show that exposure of worms to Cd not only led to its internal accumulation but also significantly altered the C. elegans ionome. Specifically, Cd treatment was associated with increased levels of toxic elements such as arsenic (As) and rubidium (Rb) and a decreased accumulation of essential elements such as zinc (Zn), copper (Cu), manganese (Mn), calcium (Ca), cobalt (Co) and, depending on the Cd-concentration used in the assay, iron (Fe). We regarded these changes as an ionomic signature of Cd toxicity in C. elegans. We also show that supplementing nematode growth medium with Zn but not Cu, rescues Cd toxicity and that mutant worms lacking Zn transporters CDF-1 or SUR-7, or both are more sensitive to Cd toxicity. Finally, using synchrotron X-Ray fluorescence Microscopy (XRF), we showed that Cd significantly alters the spatial distribution of mineral elements. The effect of Cd on the distribution of Fe was particularly striking: while Fe was evenly distributed in intestinal cells of worms grown without Cd, in the presence of Cd, Fe, and Cd co-localized in punctum-like structures in the intestinal cells. Together, this study advances our understanding of the effect of Cd on the accumulation and distribution of biologically relevant elements. Considering that C. elegans possesses the principal tissues and cell types as humans, our data may have important implications for future therapeutic developments aiming to alleviate Cd-related pathologies in humans.

59 BASIC BIOLOGICAL SCIENCES↗