Materials Data on LiMgSO4F by Materials Project
LiMgSO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share a cornercorner with one MgO4F2 octahedra and an edgeedge with one MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 1.91–2.28 Å. The Li–F bond length is 1.97 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with two equivalent LiO3F trigonal pyramids and edges with two equivalent LiO3F trigonal pyramids. There are two shorter (1.98 Å) and two longer (2.27 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.02 Å. In the second Mg2+ site, Mg2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Mg–O bond lengths are 2.00 Å. Both Mg–F bond lengths are 1.94 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one Mg2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one S6+ atom. F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mg2+ atoms.
- 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:
- 1283357
- Report Number(s):
- mp-677510
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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