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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 Mg2Cd by Materials Project

Mg2Cd crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two 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 equivalent 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 3.11–3.18 Å. There are two shorter (3.16 Å) and two longer (3.19 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve equivalent CdMg9Cd3 cuboctahedra, edges with eighteen MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve equivalent MgMg8Cd4 cuboctahedra. All Mg–Cd bond lengths are 3.12 Å. Cd is bonded to nine Mg and three equivalent Cd atoms to form distorted CdMg9Cd3 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve equivalent CdMg9Cd3 cuboctahedra, edges with six equivalent CdMg9Cd3 cuboctahedra, edges with twelve equivalent MgMg8Cd4 cuboctahedra, faces with four equivalent CdMg9Cd3 cuboctahedra, and faces with sixteen MgMg8Cd4 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. there are two 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 six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with three equivalent CdMg6Cd6 cuboctahedra, edges with fifteen MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg6Cd6 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.23 Å. There are two shorter (3.11 Å) and two longer (3.14 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with seven equivalent MgMg8Cd4 cuboctahedra, edges with eleven equivalent CdMg6Cd6 cuboctahedra, faces with four equivalent CdMg6Cd6 cuboctahedra, and faces with sixteen MgMg8Cd4 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.23 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.11 Å. Cd is bonded to six Mg and six equivalent Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with four equivalent CdMg6Cd6 cuboctahedra, edges with fourteen MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg6Cd6 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.23 Å) Cd–Cd bond lengths.

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 CdMg8Cd4 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with seven equivalent CdMg8Cd4 cuboctahedra, edges with eleven MgMg6Cd6 cuboctahedra, faces with six equivalent CdMg8Cd4 cuboctahedra, and faces with fourteen MgMg6Cd6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.21 Å. All Mg–Cd bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg8Cd4 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, edges with eleven equivalent CdMg8Cd4 cuboctahedra, faces with four equivalent CdMg8Cd4 cuboctahedra, and faces with sixteen MgMg6Cd6 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.11 Å. 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 MgMg6Cd6 cuboctahedra, edges with eighteen MgMg6Cd6 cuboctahedra, faces with ten MgMg6Cd6 cuboctahedra, and faces with ten equivalent CdMg8Cd4 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.21 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the monoclinic C2/c 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 six equivalent CdMg10Cd2 cuboctahedra, corners with twelve equivalent MgMg7Cd5 cuboctahedra, edges with four equivalent CdMg10Cd2 cuboctahedra, edges with fourteen equivalent MgMg7Cd5 cuboctahedra, faces with eight equivalent CdMg10Cd2 cuboctahedra, and faces with twelve equivalent MgMg7Cd5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.22 Å. There are a spread of Mg–Cd bond distances ranging from 3.09–3.19 Å. Cd is bonded to ten equivalent Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve equivalent MgMg7Cd5 cuboctahedra, edges with eight equivalent MgMg7Cd5 cuboctahedra, edges with ten equivalent CdMg10Cd2 cuboctahedra, faces with four equivalent CdMg10Cd2 cuboctahedra, and faces with sixteen equivalent MgMg7Cd5 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗