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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgZn5 by Materials Project

MgZn5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Zn atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with eighteen ZnMg2Zn10 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnMg2Zn10 cuboctahedra. Both Mg–Mg bond lengths are 2.87 Å. There are a spread of Mg–Zn bond distances ranging from 2.80–2.88 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with six equivalent MgMg2Zn10 cuboctahedra, edges with twelve ZnMg3Zn9 cuboctahedra, faces with three equivalent MgMg2Zn10 cuboctahedra, and faces with seventeen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.69–2.90 Å. In the second Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with two equivalent MgMg2Zn10 cuboctahedra, edges with sixteen ZnMg2Zn10 cuboctahedra, faces with five equivalent MgMg2Zn10 cuboctahedra, and faces with fifteen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.80–2.87 Å. In the third Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnMg2Zn10 cuboctahedra, faces with three equivalent MgMg2Zn10 cuboctahedra, and faces with seventeen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.74–2.87 Å. In the fourth Zn site, Zn is bonded to one Mg and eleven Zn atoms to form distorted ZnMgZn11 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. There are two shorter (2.79 Å) and two longer (2.87 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnMg2Zn10 cuboctahedra, faces with three equivalent MgMg2Zn10 cuboctahedra, and faces with seventeen ZnMg2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Zn by Materials Project

Mg2Zn 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 Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with twelve MgMg8Zn4 cuboctahedra, edges with eleven equivalent MgMg8Zn4 cuboctahedra, and faces with fourteen MgMg6Zn6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.12 Å. There are two shorter (3.01 Å) and four longer (3.03 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing MgMg8Zn4 cuboctahedra. There are four shorter (3.00 Å) and two longer (3.12 Å) Mg–Mg bond lengths. There are two shorter (2.97 Å) and two longer (3.01 Å) Mg–Zn bond lengths. Zn is bonded in a 12-coordinate geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Zn by Materials Project

Mg2Zn crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mg2Zn sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Zn atoms to form a mixture of distorted edge and corner-sharing MgZn3 cuboctahedra. There are one shorter (2.84 Å) and two longer (2.92 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to four equivalent Zn atoms to form distorted MgZn4 cuboctahedra that share corners with eight equivalent MgZn3 cuboctahedra, edges with six MgZn3 cuboctahedra, and a faceface with one MgZn4 cuboctahedra. There are two shorter (2.90 Å) and two longer (2.95 Å) Mg–Zn bond lengths. Zn is bonded in a 7-coordinate geometry to seven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn by Materials Project

MgZn 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 Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with six ZnMg8Zn4 cuboctahedra, edges with eight equivalent MgMg2Zn8 cuboctahedra, faces with four ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg4Zn8 cuboctahedra. There are two shorter (2.97 Å) and two longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.88–3.10 Å. In the second Mg site, Mg is bonded to two equivalent Mg and eight Zn atoms to form distorted MgMg2Zn8 cuboctahedra that share corners with four equivalent ZnMg6Zn6 cuboctahedra, corners with twelve MgMg2Zn8 cuboctahedra, edges with nine MgMg4Zn8 cuboctahedra, faces with eight MgMg4Zn8 cuboctahedra, and faces with ten ZnMg8Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Zn bond distances ranging from 2.81–2.95 Å. In the third Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with fourteen MgMg2Zn8 cuboctahedra, an edgeedge with one MgMg2Zn8 cuboctahedra, edges with twelve ZnMg8Zn4 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg4Zn8 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. All Mg–Zn bond lengths are 2.95 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg6Zn6 cuboctahedra, edges with seven MgMg4Zn8 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg4Zn8 cuboctahedra. There are two shorter (2.85 Å) and two longer (3.04 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with ten MgMg4Zn8 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with eleven MgMg4Zn8 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with eight MgMg4Zn8 cuboctahedra. There are two shorter (2.92 Å) and two longer (3.04 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Mg and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Zn by Materials Project

Mg3Zn1 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Zn atoms to form MgMg8Zn4 cuboctahedra that share corners with twelve equivalent MgMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg12 cuboctahedra, edges with sixteen equivalent MgMg8Zn4 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Zn4 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. All Mg–Zn bond lengths are 3.08 Å. Zn is bonded to twelve equivalent Mg atoms to form ZnMg12 cuboctahedra that share corners with twelve equivalent ZnMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Zn4 cuboctahedra, faces with six equivalent ZnMg12 cuboctahedra, and faces with twelve equivalent MgMg8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn3 by Materials Project

MgZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Zn atoms to form MgZn12 cuboctahedra that share corners with six equivalent MgZn12 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with eighteen ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgZn12 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. There are six shorter (2.86 Å) and six longer (2.87 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.96 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.96 Å. In the third Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Zn by Materials Project

Mg3Zn1 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with four equivalent ZnMg12 cuboctahedra, corners with fourteen equivalent MgMg8Zn4 cuboctahedra, edges with six equivalent ZnMg12 cuboctahedra, edges with twelve equivalent MgMg8Zn4 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Zn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.13 Å. There are two shorter (3.03 Å) and two longer (3.06 Å) Mg–Zn bond lengths. Zn is bonded to twelve equivalent Mg atoms to form ZnMg12 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve equivalent MgMg8Zn4 cuboctahedra, edges with eighteen equivalent MgMg8Zn4 cuboctahedra, faces with eight equivalent ZnMg12 cuboctahedra, and faces with twelve equivalent MgMg8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn by Materials Project

MgZn 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 eight Mg and four Zn atoms to form MgMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, faces with four equivalent MgMg8Zn4 cuboctahedra, and faces with four ZnMg6Zn6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.05 Å. All Mg–Zn bond lengths are 3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and six Zn atoms. There are two shorter (2.81 Å) and four longer (2.94 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and four Zn atoms. There are two shorter (2.83 Å) and two longer (2.88 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with three equivalent MgMg8Zn4 cuboctahedra, edges with three equivalent ZnMg4Zn8 cuboctahedra, faces with two equivalent MgMg8Zn4 cuboctahedra, and faces with six ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.81–3.05 Å. In the second Zn site, Zn is bonded to four Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with three equivalent MgMg8Zn4 cuboctahedra, edges with three equivalent ZnMg6Zn6 cuboctahedra, faces with two equivalent MgMg8Zn4 cuboctahedra, and faces with six ZnMg6Zn6 cuboctahedra. There are four shorter (2.94 Å) and two longer (3.05 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to four Mg and six Zn atoms.

36 MATERIALS SCIENCE↗