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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgSnF4 by Materials Project

MgSnF4 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 six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of Mg–F bond distances ranging from 1.98–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of Mg–F bond distances ranging from 1.99–2.04 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.14–2.69 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.14–2.58 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Sn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and two Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Mg2+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Mg2+ and two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSnF5 by Materials Project

MgSnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form distorted MgF6 octahedra that share corners with five equivalent SnF6 octahedra, an edgeedge with one MgF6 octahedra, and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 10–57°. There are a spread of Mg–F bond distances ranging from 1.95–2.43 Å. Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent SnF6 octahedra, corners with five equivalent MgF6 octahedra, and an edgeedge with one MgF6 octahedra. The corner-sharing octahedra tilt angles range from 10–57°. There are a spread of Sn–F bond distances ranging from 2.08–2.22 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sn3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Sn3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees 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 distorted trigonal planar geometry to one Mg2+ and two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSnF6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗