Materials Data on MgSnF5 by Materials Project
MgSnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five F1- atoms to form distorted MgF5 trigonal bipyramids that share corners with six SnF6 octahedra. The corner-sharing octahedra tilt angles range from 12–67°. There are a spread of Mg–F bond distances ranging from 1.94–2.31 Å. In the second Mg2+ site, Mg2+ is bonded to five F1- atoms to form distorted MgF5 trigonal bipyramids that share corners with six SnF6 octahedra. The corner-sharing octahedra tilt angles range from 12–67°. There are a spread of Mg–F bond distances ranging from 1.94–2.28 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent SnF6 octahedra and corners with six MgF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Sn–F bond distances ranging from 2.13–2.24 Å. In the second Sn3+ site, Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent SnF6 octahedra and corners with six MgF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Sn–F bond distances ranging from 2.12–2.23 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two Sn3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two Sn3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sn3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sn3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sn3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sn3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sn3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sn3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sn3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sn3+ atom.
- 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:
- 1319563
- Report Number(s):
- mvc-15867
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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