Materials Data on Mg3V by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1729324· OSTI ID:1729324

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1729324
• Report Number(s): mp-1185808
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-V
Mg3V
crystal structure