Results for “Mg3V” | Engineering Papers

DOE OSTI2020

Materials Data on Mg3V by Materials Project

Mg3V 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 four equivalent Mg and four equivalent V atoms. All Mg–Mg bond lengths are 2.98 Å. All Mg–V bond lengths are 2.98 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent V atoms. All Mg–V bond lengths are 3.44 Å. V is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg3V by Materials Project

Mg3V 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 V atoms to form distorted MgMg8V4 cuboctahedra that share corners with four equivalent VMg12 cuboctahedra, corners with fourteen equivalent MgMg8V4 cuboctahedra, edges with six equivalent VMg12 cuboctahedra, edges with twelve equivalent MgMg8V4 cuboctahedra, faces with four equivalent VMg12 cuboctahedra, and faces with sixteen equivalent MgMg8V4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.18 Å. There are two shorter (3.03 Å) and two longer (3.09 Å) Mg–V bond lengths. V is bonded to twelve equivalent Mg atoms to form VMg12 cuboctahedra that share corners with six equivalent VMg12 cuboctahedra, corners with twelve equivalent MgMg8V4 cuboctahedra, edges with eighteen equivalent MgMg8V4 cuboctahedra, faces with eight equivalent VMg12 cuboctahedra, and faces with twelve equivalent MgMg8V4 cuboctahedra.

36 MATERIALS SCIENCE↗