Materials Data on LaMg6V by Materials Project
Mg6LaV crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent V atoms to form MgLa2Mg8V2 cuboctahedra that share corners with four equivalent LaMg10V2 cuboctahedra, corners with four equivalent VLa2Mg10 cuboctahedra, corners with ten equivalent MgLa2Mg8V2 cuboctahedra, edges with two equivalent LaMg10V2 cuboctahedra, edges with two equivalent VLa2Mg10 cuboctahedra, edges with six MgLa2Mg8V2 cuboctahedra, faces with two equivalent LaMg10V2 cuboctahedra, faces with two equivalent VLa2Mg10 cuboctahedra, and faces with six MgLa2Mg8V2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. Both Mg–La bond lengths are 3.31 Å. There are one shorter (3.25 Å) and one longer (3.37 Å) Mg–V bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent La, and two equivalent V atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.46 Å. Both Mg–La bond lengths are 3.27 Å. Both Mg–V bond lengths are 3.15 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent V atoms. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–V bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with six equivalent MgLa2Mg10 cuboctahedra, edges with four equivalent LaMg10V2 cuboctahedra, edges with eight equivalent MgLa2Mg8V2 cuboctahedra, faces with two equivalent LaMg10V2 cuboctahedra, faces with six MgLa2Mg8V2 cuboctahedra, and faces with six equivalent VLa2Mg10 cuboctahedra. Both Mg–La bond lengths are 3.28 Å. La is bonded to ten Mg and two equivalent V atoms to form LaMg10V2 cuboctahedra that share corners with four equivalent VLa2Mg10 cuboctahedra, corners with six equivalent LaMg10V2 cuboctahedra, corners with eight equivalent MgLa2Mg8V2 cuboctahedra, edges with two equivalent VLa2Mg10 cuboctahedra, edges with eight MgLa2Mg8V2 cuboctahedra, faces with two equivalent LaMg10V2 cuboctahedra, faces with two equivalent VLa2Mg10 cuboctahedra, and faces with six MgLa2Mg8V2 cuboctahedra. Both La–V bond lengths are 3.21 Å. V is bonded to ten Mg and two equivalent La atoms to form VLa2Mg10 cuboctahedra that share corners with four equivalent LaMg10V2 cuboctahedra, corners with six equivalent VLa2Mg10 cuboctahedra, corners with eight equivalent MgLa2Mg8V2 cuboctahedra, edges with two equivalent LaMg10V2 cuboctahedra, edges with four equivalent MgLa2Mg8V2 cuboctahedra, faces with two equivalent LaMg10V2 cuboctahedra, faces with two equivalent VLa2Mg10 cuboctahedra, and faces with ten MgLa2Mg8V2 cuboctahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1672055
- Report Number(s):
- mp-1021700
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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