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DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen MgMg8Cd4 cuboctahedra, edges with eight equivalent CdMg9Cd3 cuboctahedra, edges with ten MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. All Mg–Cd bond lengths are 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 eighteen MgMg8Cd4 cuboctahedra, edges with eight equivalent CdMg9Cd3 cuboctahedra, edges with ten MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. All Mg–Cd bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen MgMg8Cd4 cuboctahedra, edges with eight equivalent CdMg9Cd3 cuboctahedra, edges with ten MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å. All Mg–Cd bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to six Mg and six equivalent Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with eighteen equivalent CdMg9Cd3 cuboctahedra, edges with eighteen MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg9Cd3 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. All Mg–Cd bond lengths are 3.13 Å. Cd is bonded to nine Mg and three equivalent Cd atoms to form CdMg9Cd3 cuboctahedra that share corners with nine equivalent MgMg6Cd6 cuboctahedra, corners with nine equivalent CdMg9Cd3 cuboctahedra, edges with six equivalent CdMg9Cd3 cuboctahedra, edges with twelve MgMg8Cd4 cuboctahedra, faces with five equivalent CdMg9Cd3 cuboctahedra, and faces with fifteen MgMg8Cd4 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Cd atoms to form a mixture of distorted edge, corner, and face-sharing MgCd8 cuboctahedra. All Mg–Cd bond lengths are 3.08 Å. Cd is bonded to eight equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing CdMg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the monoclinic C2/m 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 CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg4Cd8 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with five equivalent MgMg4Cd8 cuboctahedra, and faces with fifteen CdMg3Cd9 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.04–3.22 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with seven equivalent MgMg4Cd8 cuboctahedra, edges with eleven CdMg3Cd9 cuboctahedra, faces with seven equivalent MgMg4Cd8 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.13–3.21 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 six equivalent MgMg4Cd8 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with five equivalent MgMg4Cd8 cuboctahedra, edges with thirteen CdMg3Cd9 cuboctahedra, faces with eight equivalent MgMg4Cd8 cuboctahedra, and faces with twelve CdMg3Cd9 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 is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mg is bonded to four equivalent Cd atoms to form corner-sharing MgCd4 tetrahedra. There are one shorter (2.86 Å) and three longer (2.88 Å) Mg–Cd bond lengths. Cd is bonded to four equivalent Mg atoms to form corner-sharing CdMg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Cd by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd3 by Materials Project

MgCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to fourteen Cd atoms. There are eight shorter (3.07 Å) and six longer (3.54 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Cd atoms. All Cd–Cd bond lengths are 3.07 Å. In the second Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms.

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 MgCd2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd3 by Materials Project

MgCd3 crystallizes in the orthorhombic Imm2 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 four equivalent CdMg4Cd8 cuboctahedra, corners with fourteen equivalent MgMg2Cd10 cuboctahedra, edges with two equivalent MgMg2Cd10 cuboctahedra, edges with sixteen CdMg4Cd8 cuboctahedra, faces with two equivalent MgMg2Cd10 cuboctahedra, and faces with eighteen CdMg4Cd8 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.20 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 four equivalent MgMg2Cd10 cuboctahedra, corners with fourteen equivalent CdMg4Cd8 cuboctahedra, edges with four equivalent MgMg2Cd10 cuboctahedra, edges with fourteen CdMg4Cd8 cuboctahedra, faces with six equivalent MgMg2Cd10 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.16–3.23 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 eighteen equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg2Cd10 cuboctahedra, edges with twelve CdMg4Cd8 cuboctahedra, faces with six equivalent MgMg2Cd10 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. There are four shorter (3.09 Å) and two longer (3.21 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd3 by Materials Project

MgCd3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Cd atoms to form distorted MgCd6 cuboctahedra that share corners with twenty-four CdCd12 cuboctahedra, edges with six equivalent MgCd6 cuboctahedra, edges with twelve equivalent CdMg3Cd9 cuboctahedra, and faces with two equivalent CdCd12 cuboctahedra. All Mg–Cd bond lengths are 3.04 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 MgCd6 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two equivalent MgCd6 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.27 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 MgCd6 cuboctahedra, corners with eighteen equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgCd6 cuboctahedra, edges with twelve CdCd12 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg3Cd9 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 CdMg3Cd9 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are three shorter (3.15 Å) and three longer (3.16 Å) Mg–Cd bond lengths. 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 MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with eight CdMg3Cd9 cuboctahedra, and faces with twelve MgMg9Cd3 cuboctahedra. There are six shorter (3.16 Å) and three longer (3.18 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.14 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 CdMg3Cd9 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven CdMg3Cd9 cuboctahedra, and faces with thirteen MgMg6Cd6 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. All Mg–Cd bond lengths are 3.16 Å. There are three inequivalent Cd sites. In the first 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 MgMg6Cd6 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with seven MgMg6Cd6 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. There are six shorter (3.16 Å) and three longer (3.19 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 CdMg3Cd9 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with eight MgMg6Cd6 cuboctahedra, and faces with twelve CdMg3Cd9 cuboctahedra. All Cd–Cd bond lengths are 3.16 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 six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg6Cd6 cuboctahedra, faces with seven CdMg3Cd9 cuboctahedra, and faces with thirteen MgMg6Cd6 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Cd by Materials Project

Mg3Cd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Cd atoms. All Mg–Mg bond lengths are 3.06 Å. All Mg–Cd bond lengths are 3.54 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Mg–Cd bond lengths are 3.06 Å. Cd is bonded in a body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with nine MgMg5Cd7 cuboctahedra, edges with nine CdMg7Cd5 cuboctahedra, faces with eight MgMg6Cd6 cuboctahedra, and faces with twelve CdMg7Cd5 cuboctahedra. There are two shorter (3.14 Å) and four longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.06–3.11 Å. In the second Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with eight CdMg7Cd5 cuboctahedra, edges with ten MgMg6Cd6 cuboctahedra, faces with nine MgMg6Cd6 cuboctahedra, and faces with eleven CdMg7Cd5 cuboctahedra. There are one shorter (3.10 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.07–3.18 Å. In the third Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, edges with eleven CdMg7Cd5 cuboctahedra, faces with nine MgMg6Cd6 cuboctahedra, and faces with eleven CdMg7Cd5 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.16 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with eight MgMg6Cd6 cuboctahedra, edges with ten CdMg6Cd6 cuboctahedra, faces with nine CdMg7Cd5 cuboctahedra, and faces with eleven MgMg6Cd6 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.24 Å. In the second Cd site, Cd is bonded to six Mg and six Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with nine MgMg6Cd6 cuboctahedra, edges with nine CdMg7Cd5 cuboctahedra, faces with eight CdMg7Cd5 cuboctahedra, and faces with twelve MgMg6Cd6 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.24 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with seven CdMg7Cd5 cuboctahedra, edges with eleven MgMg6Cd6 cuboctahedra, faces with nine CdMg7Cd5 cuboctahedra, and faces with eleven MgMg6Cd6 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd3 by Materials Project

MgCd3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Cd atoms to form MgCd12 cuboctahedra that share corners with four equivalent MgCd12 cuboctahedra, corners with eight equivalent CdMg4Cd8 cuboctahedra, edges with eight equivalent MgCd12 cuboctahedra, edges with sixteen equivalent CdMg4Cd8 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. There are eight shorter (3.12 Å) and four longer (3.22 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight equivalent Cd atoms to form CdMg4Cd8 cuboctahedra that share corners with four equivalent CdMg4Cd8 cuboctahedra, corners with eight equivalent MgCd12 cuboctahedra, edges with twenty-four CdMg4Cd8 cuboctahedra, faces with six equivalent MgCd12 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.12 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 twelve equivalent CdMg4Cd8 cuboctahedra, edges with eight equivalent MgCd12 cuboctahedra, edges with sixteen CdMg4Cd8 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Cd atoms. All Mg–Cd bond lengths are 3.04 Å. Cd is bonded in a 12-coordinate geometry to six equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2 by Materials Project

MgCd2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Cd atoms to form distorted MgMg3Cd9 cuboctahedra that share corners with six equivalent MgMg3Cd9 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with four equivalent MgMg3Cd9 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with six equivalent MgMg3Cd9 cuboctahedra, and faces with fourteen CdMg5Cd7 cuboctahedra. There are one shorter (3.13 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.10–3.19 Å. There are two 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 six equivalent MgMg3Cd9 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with five equivalent MgMg3Cd9 cuboctahedra, edges with thirteen CdMg5Cd7 cuboctahedra, faces with eight equivalent MgMg3Cd9 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.19 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 MgMg3Cd9 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with nine equivalent MgMg3Cd9 cuboctahedra, edges with nine CdMg5Cd7 cuboctahedra, faces with six equivalent MgMg3Cd9 cuboctahedra, and faces with fourteen CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.11–3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to four equivalent Cd atoms to form corner-sharing MgCd4 tetrahedra. All Mg–Cd bond lengths are 2.88 Å. Cd is bonded to four equivalent Mg atoms to form corner-sharing CdMg4 tetrahedra.

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. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with seven equivalent CdMg10Cd2 cuboctahedra, edges with eleven equivalent MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen MgMg6Cd6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.21 Å. All Mg–Cd bond lengths are 3.14 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 CdMg10Cd2 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with three equivalent CdMg10Cd2 cuboctahedra, edges with fifteen MgMg6Cd6 cuboctahedra, faces with eight equivalent CdMg10Cd2 cuboctahedra, and faces with twelve MgMg6Cd6 cuboctahedra. There are four shorter (3.13 Å) and two longer (3.21 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.11 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 MgMg6Cd6 cuboctahedra, edges with eight equivalent CdMg10Cd2 cuboctahedra, edges with ten MgMg6Cd6 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. Both Cd–Cd bond lengths are 3.21 Å.

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