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DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to eight equivalent Cd atoms to form a mixture of distorted face, edge, and corner-sharing MgCd8 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.06–3.13 Å. Cd is bonded to eight equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing CdMg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Mg–Cd bond lengths are 3.04 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with eight equivalent CdMg6Cd6 cuboctahedra, corners with ten equivalent MgMg6Cd6 cuboctahedra, edges with eight equivalent CdMg6Cd6 cuboctahedra, edges with ten equivalent MgMg6Cd6 cuboctahedra, faces with eight equivalent MgMg6Cd6 cuboctahedra, and faces with twelve equivalent CdMg6Cd6 cuboctahedra. There are two shorter (3.18 Å) and four longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.05–3.13 Å. Cd is bonded to six equivalent Mg and six equivalent Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with eight equivalent MgMg6Cd6 cuboctahedra, corners with ten equivalent CdMg6Cd6 cuboctahedra, edges with eight equivalent MgMg6Cd6 cuboctahedra, edges with ten equivalent CdMg6Cd6 cuboctahedra, faces with eight equivalent CdMg6Cd6 cuboctahedra, and faces with twelve equivalent MgMg6Cd6 cuboctahedra. There are two shorter (3.18 Å) and four longer (3.23 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to five equivalent Mg and seven equivalent Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with four equivalent CdMg7Cd5 cuboctahedra, corners with fourteen equivalent MgMg5Cd7 cuboctahedra, edges with eight equivalent MgMg5Cd7 cuboctahedra, edges with ten equivalent CdMg7Cd5 cuboctahedra, faces with eight equivalent MgMg5Cd7 cuboctahedra, and faces with twelve equivalent CdMg7Cd5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. There are a spread of Mg–Cd bond distances ranging from 3.08–3.13 Å. Cd is bonded to seven equivalent Mg and five equivalent Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with four equivalent MgMg5Cd7 cuboctahedra, corners with fourteen equivalent CdMg7Cd5 cuboctahedra, edges with eight equivalent CdMg7Cd5 cuboctahedra, edges with ten equivalent MgMg5Cd7 cuboctahedra, faces with eight equivalent CdMg7Cd5 cuboctahedra, and faces with twelve equivalent MgMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.15–3.22 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 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 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 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 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 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 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 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 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 five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, edges with eleven CdMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg5Cd7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.11–3.21 Å. In the second Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with six MgMg5Cd7 cuboctahedra, edges with twelve CdMg5Cd7 cuboctahedra, faces with nine CdMg5Cd7 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.09–3.13 Å. In the third Mg site, Mg is bonded to seven Mg and five Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with five MgMg5Cd7 cuboctahedra, edges with thirteen CdMg5Cd7 cuboctahedra, faces with ten MgMg5Cd7 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.13 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to five Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with five CdMg6Cd6 cuboctahedra, edges with thirteen MgMg5Cd7 cuboctahedra, faces with ten MgMg5Cd7 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.15–3.20 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 CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with six CdMg5Cd7 cuboctahedra, edges with twelve MgMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg5Cd7 cuboctahedra. There are one shorter (3.12 Å) and two longer (3.20 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 MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with seven CdMg5Cd7 cuboctahedra, edges with eleven MgMg5Cd7 cuboctahedra, faces with nine CdMg5Cd7 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent CdMg8Cd4 cuboctahedra, corners with twelve equivalent MgMg5Cd7 cuboctahedra, edges with eight equivalent CdMg7Cd5 cuboctahedra, edges with ten MgMg5Cd7 cuboctahedra, faces with eight MgMg5Cd7 cuboctahedra, and faces with twelve CdMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.24 Å. In the second Mg site, 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 equivalent CdMg7Cd5 cuboctahedra, edges with four equivalent CdMg8Cd4 cuboctahedra, edges with fourteen MgMg5Cd7 cuboctahedra, faces with eight equivalent MgMg5Cd7 cuboctahedra, and faces with twelve CdMg8Cd4 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.07–3.21 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg and four equivalent Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent CdMg8Cd4 cuboctahedra, corners with twelve equivalent MgMg5Cd7 cuboctahedra, edges with four equivalent MgMg4Cd8 cuboctahedra, edges with fourteen CdMg8Cd4 cuboctahedra, faces with eight equivalent CdMg7Cd5 cuboctahedra, and faces with twelve MgMg5Cd7 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.17 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve equivalent CdMg7Cd5 cuboctahedra, edges with eight equivalent MgMg5Cd7 cuboctahedra, edges with ten CdMg8Cd4 cuboctahedra, faces with eight CdMg8Cd4 cuboctahedra, and faces with twelve MgMg5Cd7 cuboctahedra. There are two shorter (3.09 Å) and one longer (3.22 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd(CO3)2 by Materials Project

CdMg(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Mg–O bond lengths are 2.11 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Cd–O bond lengths are 2.36 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cd2+, and one C4+ atom.

36 MATERIALS SCIENCE↗