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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KFeF3 by Materials Project

KFeF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent FeF6 octahedra. All K–F bond lengths are 2.95 Å. Fe2+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 2.08 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFeF4 by Materials Project

KFeF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.85 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There is two shorter (1.90 Å) and four longer (2.00 Å) Fe–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent K1+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing FK3Fe tetrahedra. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3FeF3 by Materials Project

K3FeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.76–3.21 Å. In the second K site, K is bonded in a 5-coordinate geometry to five F atoms. There are a spread of K–F bond distances ranging from 2.68–3.15 Å. In the third K site, K is bonded in a T-shaped geometry to three F atoms. There are a spread of K–F bond distances ranging from 2.51–2.60 Å. In the fourth K site, K is bonded in a T-shaped geometry to three F atoms. There are a spread of K–F bond distances ranging from 2.52–2.62 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.79–3.22 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five F atoms. There are a spread of K–F bond distances ranging from 2.80–3.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are two shorter (2.13 Å) and one longer (2.18 Å) Fe–F bond lengths. There are six inequivalent F sites. In the first F site, F is bonded in a 6-coordinate geometry to five K and one Fe atom. In the second F site, F is bonded to five K and one Fe atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the third F site, F is bonded in a 5-coordinate geometry to four K and one Fe atom. In the fourth F site, F is bonded in a 6-coordinate geometry to five K and one Fe atom. In the fifth F site, F is bonded in a 5-coordinate geometry to four K and one Fe atom. In the sixth F site, F is bonded to five K and one Fe atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedra tilt angles range from 6–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2FeF5 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↗
DOE OSTI2020

Materials Data on K2FeF5 by Materials Project

K2FeF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.11 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.09 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–F bond distances ranging from 1.91–2.06 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to four K1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗