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DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edges with four equivalent MgMg6Cd6 cuboctahedra, edges with fourteen CdMg4Cd8 cuboctahedra, faces with eight equivalent MgMg6Cd6 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.08–3.11 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edges with three equivalent MgMg6Cd6 cuboctahedra, edges with fifteen CdMg4Cd8 cuboctahedra, faces with eight equivalent MgMg6Cd6 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.17–3.22 Å. In the second Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edges with seven equivalent CdMg4Cd8 cuboctahedra, edges with eleven equivalent MgMg6Cd6 cuboctahedra, faces with four equivalent MgMg6Cd6 cuboctahedra, and faces with sixteen CdMg4Cd8 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.22 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with seven equivalent CdMg7Cd5 cuboctahedra, edges with eleven MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg7Cd5 cuboctahedra, and faces with thirteen MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. There are one shorter (3.07 Å) and two longer (3.14 Å) Mg–Cd bond lengths. 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 six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with nine MgMg8Cd4 cuboctahedra, edges with nine equivalent CdMg7Cd5 cuboctahedra, faces with six equivalent CdMg7Cd5 cuboctahedra, and faces with fourteen MgMg9Cd3 cuboctahedra. There are one shorter (3.12 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are two shorter (3.10 Å) and two longer (3.12 Å) Mg–Cd bond lengths. Cd is bonded to seven Mg and five equivalent Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with two equivalent CdMg7Cd5 cuboctahedra, edges with sixteen MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg7Cd5 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.18–3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Cd atoms to form distorted MgCd8 cuboctahedra that share corners with ten MgCd8 cuboctahedra, corners with sixteen CdMg3Cd9 cuboctahedra, edges with three equivalent MgCd8 cuboctahedra, edges with eight CdMg3Cd9 cuboctahedra, faces with three MgCd8 cuboctahedra, and faces with nine CdMg3Cd9 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.02–3.17 Å. In the second Mg site, Mg is bonded to eight Cd atoms to form distorted MgCd8 cuboctahedra that share corners with ten MgCd8 cuboctahedra, corners with fourteen CdMg3Cd9 cuboctahedra, edges with three equivalent MgCd8 cuboctahedra, edges with ten CdMg3Cd9 cuboctahedra, faces with three MgCd8 cuboctahedra, and faces with seven CdMg3Cd9 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.05–3.20 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to three Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six MgCd8 cuboctahedra, corners with twenty CdMg3Cd9 cuboctahedra, edges with five MgCd8 cuboctahedra, edges with six CdMg5Cd7 cuboctahedra, faces with six MgCd8 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.06–3.30 Å. In the second Cd site, Cd is bonded to five Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six MgCd8 cuboctahedra, corners with twenty CdMg3Cd9 cuboctahedra, edges with eight MgCd8 cuboctahedra, edges with eight CdMg3Cd9 cuboctahedra, faces with two equivalent MgCd8 cuboctahedra, and faces with twelve CdMg3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.09–3.30 Å. In the third Cd site, Cd is bonded to four Mg and six Cd atoms to form distorted CdMg4Cd6 cuboctahedra that share corners with six MgCd8 cuboctahedra, corners with twenty-two CdMg3Cd9 cuboctahedra, edges with five MgCd8 cuboctahedra, edges with six CdMg3Cd9 cuboctahedra, faces with two MgCd8 cuboctahedra, and faces with eleven CdMg3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.14 Å. In the fourth Cd site, Cd is bonded to four Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with eight CdMg4Cd6 cuboctahedra, corners with twelve MgCd8 cuboctahedra, edges with ten CdMg3Cd9 cuboctahedra, faces with six MgCd8 cuboctahedra, and faces with fourteen CdMg3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two 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 six equivalent CdCd12 cuboctahedra, corners with twelve equivalent MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven CdCd12 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.25 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CdMg3Cd9 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, faces with two equivalent CdMg3Cd9 cuboctahedra, and faces with eighteen MgMg9Cd3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are two 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 CdCd12 cuboctahedra, corners with twelve equivalent MgMg9Cd3 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two equivalent MgMg9Cd3 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are six shorter (3.12 Å) and six longer (3.25 Å) Cd–Cd bond lengths. 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 MgMg12 cuboctahedra, corners with twelve equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve CdCd12 cuboctahedra, faces with seven MgMg9Cd3 cuboctahedra, and faces with thirteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with nine equivalent MgMg7Cd5 cuboctahedra, corners with nine equivalent CdMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Cd2 cuboctahedra, edges with fourteen equivalent MgMg7Cd5 cuboctahedra, faces with seven equivalent CdMg10Cd2 cuboctahedra, and faces with thirteen equivalent MgMg7Cd5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. There are four shorter (3.12 Å) and one longer (3.17 Å) Mg–Cd bond lengths. Cd is bonded to ten equivalent Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with eighteen equivalent MgMg7Cd5 cuboctahedra, edges with eight equivalent MgMg7Cd5 cuboctahedra, edges with ten equivalent CdMg10Cd2 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen equivalent MgMg7Cd5 cuboctahedra. Both Cd–Cd bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Cd atoms to form a mixture of distorted edge, corner, and face-sharing MgCd6 cuboctahedra. All Mg–Cd bond lengths are 3.07 Å. Cd is bonded to six equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing CdMg6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with eighteen CdMg6Cd6 cuboctahedra, faces with ten equivalent MgMg4Cd8 cuboctahedra, and faces with ten CdMg6Cd6 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are two shorter (3.10 Å) and six longer (3.13 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six equivalent Mg and six Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with seven equivalent MgMg4Cd8 cuboctahedra, edges with eleven CdMg6Cd6 cuboctahedra, faces with six equivalent MgMg4Cd8 cuboctahedra, and faces with fourteen CdMg6Cd6 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.14–3.22 Å. In the second Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with seven CdMg6Cd6 cuboctahedra, edges with eleven equivalent MgMg4Cd8 cuboctahedra, faces with four equivalent MgMg4Cd8 cuboctahedra, and faces with sixteen CdMg6Cd6 cuboctahedra. There are four shorter (3.16 Å) and two longer (3.22 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three 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 six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg3Cd9 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.23 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, a faceface with one CdMg3Cd9 cuboctahedra, and faces with nineteen MgMg9Cd3 cuboctahedra. There are six shorter (3.13 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 six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, a faceface with one CdMg3Cd9 cuboctahedra, and faces with nineteen MgMg9Cd3 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.23 Å) Mg–Mg bond lengths. 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 MgMg9Cd3 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve equivalent CdMg3Cd9 cuboctahedra, faces with eight MgMg9Cd3 cuboctahedra, and faces with twelve equivalent CdMg3Cd9 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.25 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to ten Cd atoms to form distorted MgCd10 cuboctahedra that share corners with four equivalent MgCd10 cuboctahedra, corners with fourteen CdMg5Cd7 cuboctahedra, edges with six CdMg5Cd7 cuboctahedra, edges with ten equivalent MgCd10 cuboctahedra, faces with four equivalent MgCd10 cuboctahedra, and faces with fourteen CdMg5Cd7 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.07–3.17 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.06–3.27 Å. In the second Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.10–3.27 Å. In the third Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. The Cd–Cd bond length is 3.20 Å. In the fourth Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.27 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Cd atoms to form distorted MgMg2Cd10 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with eight equivalent MgMg2Cd10 cuboctahedra, edges with ten CdMg6Cd6 cuboctahedra, faces with six equivalent MgMg2Cd10 cuboctahedra, and faces with fourteen CdMg6Cd6 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. There are a spread of Mg–Cd bond distances ranging from 3.11–3.14 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six equivalent Mg and six Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with seven equivalent MgMg2Cd10 cuboctahedra, edges with eleven equivalent CdMg4Cd8 cuboctahedra, faces with six equivalent MgMg2Cd10 cuboctahedra, and faces with fourteen CdMg6Cd6 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.10–3.22 Å. In the second Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with three equivalent MgMg2Cd10 cuboctahedra, edges with fifteen CdMg6Cd6 cuboctahedra, faces with eight equivalent MgMg2Cd10 cuboctahedra, and faces with twelve CdMg6Cd6 cuboctahedra. There are four shorter (3.14 Å) and two longer (3.22 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent CdMg9Cd3 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with five equivalent CdMg9Cd3 cuboctahedra, edges with thirteen MgMg7Cd5 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.12–3.16 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 six equivalent CdMg9Cd3 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with nine MgMg7Cd5 cuboctahedra, edges with nine equivalent CdMg9Cd3 cuboctahedra, faces with six equivalent CdMg9Cd3 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.20 Å. There are two shorter (3.11 Å) and two longer (3.13 Å) Mg–Cd bond lengths. Cd is bonded to nine Mg and three equivalent Cd atoms to form distorted CdMg9Cd3 cuboctahedra that share corners with six equivalent CdMg9Cd3 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with four equivalent CdMg9Cd3 cuboctahedra, edges with fourteen MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg9Cd3 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. There are one shorter (3.14 Å) and two longer (3.20 Å) Cd–Cd bond lengths.

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 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 Mg5Cd by Materials Project

Mg5Cd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five 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 six equivalent CdMg10Cd2 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. Both Mg–Cd bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with two equivalent CdMg10Cd2 cuboctahedra, edges with sixteen MgMg10Cd2 cuboctahedra, faces with five equivalent CdMg10Cd2 cuboctahedra, and faces with fifteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. There are two shorter (3.15 Å) and one longer (3.16 Å) Mg–Cd bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with three equivalent CdMg10Cd2 cuboctahedra, edges with fifteen MgMg10Cd2 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.20 Å. Both Mg–Cd bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Cd2 cuboctahedra, edges with fourteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg10Cd2 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.20 Å) Mg–Mg bond lengths. The Mg–Cd bond length is 3.12 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with three equivalent CdMg10Cd2 cuboctahedra, edges with fifteen MgMg10Cd2 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Both Mg–Cd bond lengths are 3.17 Å. Cd is bonded to ten Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Cd2 cuboctahedra, and faces with eighteen MgMg10Cd2 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Cd atoms to form MgMg6Cd6 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with seven MgMg6Cd6 cuboctahedra, and faces with thirteen CdCd12 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are three shorter (3.19 Å) and three longer (3.21 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six Cd atoms to form MgMg6Cd6 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with seven MgMg6Cd6 cuboctahedra, and faces with thirteen CdCd12 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are three shorter (3.19 Å) and three longer (3.21 Å) Mg–Cd bond lengths. 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 CdCd12 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two MgMg6Cd6 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are six shorter (3.12 Å) and six longer (3.25 Å) Cd–Cd bond lengths. 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 eighteen CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdCd12 cuboctahedra, faces with six equivalent MgMg6Cd6 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å. In the third Cd site, Cd is bonded to six Mg and six equivalent Cd atoms to form CdMg6Cd6 cuboctahedra that share corners with eighteen CdMg3Cd9 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg6Cd6 cuboctahedra, faces with eight CdMg3Cd9 cuboctahedra, and faces with twelve MgMg6Cd6 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.

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 Mg5Cd by Materials Project

Mg5Cd crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are eight 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 four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Cd bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are three shorter (3.09 Å) and two longer (3.27 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.30 Å. All Mg–Cd bond lengths are 3.09 Å. In the fourth 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 four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg9Cd3 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.28 Å. In the fifth 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 four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are two shorter (3.08 Å) and one longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.28 Å. In the sixth 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 four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg9Cd3 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Cd bond lengths are 3.28 Å. In the seventh Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are three shorter (3.09 Å) and one longer (3.30 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.09 Å. In the eighth 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 four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg9Cd3 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Cd bond lengths are 3.28 Å. Cd is bonded to twelve Mg atoms to form CdMg12 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg12 cuboctahedra, edges with twelve MgMg10Cd2 cuboctahedra, and faces with twenty MgMg10Cd2 cuboctahedra.

36 MATERIALS SCIENCE↗