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DOE OSTI2020

Materials Data on Mg3Tl by Materials Project

Mg3Tl is beta Cu3Ti-like structured and 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 equivalent Mg and four equivalent Tl atoms to form MgMg8Tl4 cuboctahedra that share corners with four equivalent TlMg12 cuboctahedra, corners with fourteen MgMg8Tl4 cuboctahedra, edges with six equivalent TlMg12 cuboctahedra, edges with twelve equivalent MgMg8Tl4 cuboctahedra, faces with four equivalent TlMg12 cuboctahedra, and faces with sixteen MgMg8Tl4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.24 Å. There are two shorter (3.20 Å) and two longer (3.23 Å) Mg–Tl bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Tl atoms to form MgMg8Tl4 cuboctahedra that share corners with four equivalent TlMg12 cuboctahedra, corners with fourteen MgMg8Tl4 cuboctahedra, edges with six equivalent TlMg12 cuboctahedra, edges with twelve MgMg8Tl4 cuboctahedra, faces with four equivalent TlMg12 cuboctahedra, and faces with sixteen MgMg8Tl4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.24 Å. There are two shorter (3.21 Å) and two longer (3.23 Å) Mg–Tl bond lengths. Tl is bonded to twelve Mg atoms to form TlMg12 cuboctahedra that share corners with six equivalent TlMg12 cuboctahedra, corners with twelve MgMg8Tl4 cuboctahedra, edges with eighteen MgMg8Tl4 cuboctahedra, faces with eight equivalent TlMg12 cuboctahedra, and faces with twelve MgMg8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Tl by Materials Project

Mg3Tl 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 Tl atoms to form MgMg8Tl4 cuboctahedra that share corners with twelve equivalent MgMg8Tl4 cuboctahedra, edges with eight equivalent TlMg12 cuboctahedra, edges with sixteen equivalent MgMg8Tl4 cuboctahedra, faces with four equivalent TlMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Tl4 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. All Mg–Tl bond lengths are 3.20 Å. Tl is bonded to twelve equivalent Mg atoms to form TlMg12 cuboctahedra that share corners with twelve equivalent TlMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Tl4 cuboctahedra, faces with six equivalent TlMg12 cuboctahedra, and faces with twelve equivalent MgMg8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Tl by Materials Project

Mg3Tl is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Tl atoms to form distorted MgMg8Tl4 cuboctahedra that share corners with four equivalent MgMg8Tl4 cuboctahedra, corners with eight equivalent TlMg12 cuboctahedra, edges with twenty-four MgMg8Tl4 cuboctahedra, faces with six equivalent TlMg12 cuboctahedra, and faces with twelve MgMg8Tl4 cuboctahedra. All Mg–Mg bond lengths are 3.22 Å. All Mg–Tl bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Tl atoms to form MgMg8Tl4 cuboctahedra that share corners with twelve equivalent MgMg8Tl4 cuboctahedra, edges with eight equivalent TlMg12 cuboctahedra, edges with sixteen MgMg8Tl4 cuboctahedra, faces with four equivalent TlMg12 cuboctahedra, and faces with fourteen MgMg8Tl4 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. All Mg–Tl bond lengths are 3.22 Å. Tl is bonded to twelve Mg atoms to form TlMg12 cuboctahedra that share corners with four equivalent TlMg12 cuboctahedra, corners with eight equivalent MgMg8Tl4 cuboctahedra, edges with eight equivalent TlMg12 cuboctahedra, edges with sixteen equivalent MgMg8Tl4 cuboctahedra, faces with four equivalent TlMg12 cuboctahedra, and faces with fourteen MgMg8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗