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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnSnF6 by Materials Project

ZnSnF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent SnF6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Zn–F bond lengths are 2.06 Å. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Sn–F bond lengths are 2.01 Å. F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnF5 by Materials Project

ZnSnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to four F1- atoms to form ZnF4 tetrahedra that share corners with four equivalent SnF6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There is two shorter (1.92 Å) and two longer (1.99 Å) Zn–F bond length. Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent SnF6 octahedra and corners with four equivalent ZnF4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are four shorter (2.15 Å) and two longer (2.16 Å) Sn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Sn3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnF4 by Materials Project

ZnSnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Zn–F bond distances ranging from 2.05–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Zn–F bond distances ranging from 2.03–2.12 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 2.17–2.68 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 2.18–2.67 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Zn2+ and one Sn2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Zn2+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Zn2+ and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnF5 by Materials Project

ZnSnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Zn–F bond distances ranging from 1.94–2.02 Å. Sn3+ is bonded to six F1- atoms to form corner-sharing SnF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sn–F bond distances ranging from 2.13–2.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Sn3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Sn3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Sn3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Zn2+ and one Sn3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗