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DOE OSTI2020

Materials Data on Mg3Zr by Materials Project

Mg3Zr 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 Zr atoms to form MgMg8Zr4 cuboctahedra that share corners with twelve equivalent MgMg8Zr4 cuboctahedra, edges with eight equivalent ZrMg12 cuboctahedra, edges with sixteen equivalent MgMg8Zr4 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Zr4 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Zr bond lengths are 3.15 Å. Zr is bonded to twelve equivalent Mg atoms to form ZrMg12 cuboctahedra that share corners with twelve equivalent ZrMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Zr4 cuboctahedra, faces with six equivalent ZrMg12 cuboctahedra, and faces with twelve equivalent MgMg8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg3Zr by Materials Project

Mg3Zr 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 Zr atoms. All Mg–Mg bond lengths are 3.05 Å. All Mg–Zr bond lengths are 3.53 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Zr atoms. All Mg–Zr bond lengths are 3.05 Å. Zr is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg3Zr by Materials Project

Mg3Zr is Magnesium-derived 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 Zr atoms to form MgMg8Zr4 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with fourteen equivalent MgMg8Zr4 cuboctahedra, edges with six equivalent ZrMg12 cuboctahedra, edges with twelve equivalent MgMg8Zr4 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Zr4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å. There are two shorter (3.11 Å) and two longer (3.18 Å) Mg–Zr bond lengths. Zr is bonded to twelve equivalent Mg atoms to form ZrMg12 cuboctahedra that share corners with six equivalent ZrMg12 cuboctahedra, corners with twelve equivalent MgMg8Zr4 cuboctahedra, edges with eighteen equivalent MgMg8Zr4 cuboctahedra, faces with eight equivalent ZrMg12 cuboctahedra, and faces with twelve equivalent MgMg8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗