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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3Cr by Materials Project

Mg3Cr 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 Cr atoms to form MgMg8Cr4 cuboctahedra that share corners with four equivalent MgMg8Cr4 cuboctahedra, corners with eight equivalent CrMg12 cuboctahedra, edges with twenty-four MgMg8Cr4 cuboctahedra, faces with six equivalent CrMg12 cuboctahedra, and faces with twelve MgMg8Cr4 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. All Mg–Cr bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cr atoms to form MgMg8Cr4 cuboctahedra that share corners with twelve equivalent MgMg8Cr4 cuboctahedra, edges with eight equivalent CrMg12 cuboctahedra, edges with sixteen MgMg8Cr4 cuboctahedra, faces with four equivalent CrMg12 cuboctahedra, and faces with fourteen MgMg8Cr4 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Cr bond lengths are 3.08 Å. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with eight equivalent MgMg8Cr4 cuboctahedra, edges with eight equivalent CrMg12 cuboctahedra, edges with sixteen equivalent MgMg8Cr4 cuboctahedra, faces with four equivalent CrMg12 cuboctahedra, and faces with fourteen MgMg8Cr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Cr by Materials Project

Mg3Cr 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 Cr atoms to form distorted MgMg8Cr4 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen equivalent MgMg8Cr4 cuboctahedra, edges with six equivalent CrMg12 cuboctahedra, edges with twelve equivalent MgMg8Cr4 cuboctahedra, faces with four equivalent CrMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Cr4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.17 Å. There are two shorter (3.04 Å) and two longer (3.09 Å) Mg–Cr bond lengths. Cr is bonded to twelve equivalent Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, corners with twelve equivalent MgMg8Cr4 cuboctahedra, edges with eighteen equivalent MgMg8Cr4 cuboctahedra, faces with eight equivalent CrMg12 cuboctahedra, and faces with twelve equivalent MgMg8Cr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Cr by Materials Project

Mg3Cr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted trigonal planar geometry to four equivalent Mg and three equivalent Cr atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.43 Å. There are one shorter (2.81 Å) and two longer (2.83 Å) Mg–Cr bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and four equivalent Cr atoms. There are one shorter (2.96 Å) and one longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Cr bond distances ranging from 2.86–3.25 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to eight Mg and four equivalent Cr atoms. Both Mg–Mg bond lengths are 2.97 Å. There are a spread of Mg–Cr bond distances ranging from 2.97–3.29 Å. Cr is bonded in a 11-coordinate geometry to eleven Mg atoms.

36 MATERIALS SCIENCE↗