Materials Data on Li2MgBr4 by Materials Project
Li2MgBr4 crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with four equivalent MgBr6 octahedra, edges with two equivalent MgBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are two shorter (2.15 Å) and four longer (2.17 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with four equivalent MgBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.11 Å) and four longer (2.26 Å) Li–Br bond lengths. Mg2+ is bonded to six Br1- atoms to form MgBr6 octahedra that share corners with four equivalent LiBr6 octahedra, edges with two equivalent MgBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are four shorter (2.29 Å) and two longer (2.31 Å) Mg–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the second Br1- site, Br1- is bonded to four Li1+ and one Mg2+ atom to form a mixture of edge and corner-sharing BrLi4Mg square pyramids.
- 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:
- 1282896
- Report Number(s):
- mp-675946
- Country of Publication:
- United States
- Language:
- English
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