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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiZnF5 by Materials Project

TiZnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with four equivalent ZnF7 pentagonal bipyramids, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–F bond distances ranging from 1.92–2.05 Å. Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four equivalent TiF6 octahedra, edges with two equivalent TiF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Zn–F bond distances ranging from 2.00–2.53 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ti3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Ti3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZnF4 by Materials Project

TiZnF4 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ti–F bond distances ranging from 2.20–2.23 Å. In the second Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ti–F bond distances ranging from 2.19–2.26 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.20–2.29 Å. In the second Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.22–2.28 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the second F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the third F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the fourth F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the fifth F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the sixth F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the seventh F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the eighth F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZnF5 by Materials Project

TiZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–F bond distances ranging from 1.95–2.01 Å. Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 1.94–2.57 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ti3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ti3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZnF6 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↗