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Materials Data on ZnCoF4 by Materials Project

CoZnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Co–F bond distances ranging from 2.09–2.34 Å. In the second Co2+ site, Co2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Co–F bond distances ranging from 2.08–2.34 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 2.10–2.29 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 2.13–2.31 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing FZn2Co2 tetrahedra. In the second F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of corner and edge-sharing FZn2Co2 tetrahedra. In the third F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing FZn2Co2 tetrahedra. In the fourth F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of corner and edge-sharing FZn2Co2 tetrahedra. In the fifth F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of corner and edge-sharing FZn2Co2 tetrahedra. In the sixth F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing FZn2Co2 tetrahedra. In the seventh F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of corner and edge-sharing FZn2Co2 tetrahedra. In the eighth F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing FZn2Co2 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on ZnCoF5 by Materials Project

CoZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Co–F bond distances ranging from 1.87–1.98 Å. Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 1.95–2.46 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Co3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Co3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Co3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Co3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗

Materials Data on ZnCoF6 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↗