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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KCrF3 by Materials Project

KCrF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve 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 CrF6 octahedra. There are four shorter (2.89 Å) and eight longer (3.08 Å) K–F bond lengths. Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.05 Å) and two longer (2.30 Å) Cr–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cr2+ atoms to form a mixture of edge and corner-sharing FK4Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCrF3 by Materials Project

KCrF3 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 CrF6 octahedra. All K–F bond lengths are 2.98 Å. Cr2+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3CrF3 by Materials Project

K3CrF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four F atoms. There are a spread of K–F bond distances ranging from 2.69–2.97 Å. In the second 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 2.50–2.63 Å. In the third 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 2.89–3.25 Å. Cr is bonded in a T-shaped geometry to three F atoms. There are two shorter (2.02 Å) and one longer (2.20 Å) Cr–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a 5-coordinate geometry to four K and one Cr atom. In the second F site, F is bonded in a 5-coordinate geometry to four K and one Cr atom. In the third F site, F is bonded in a 6-coordinate geometry to five K and one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCrF3 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↗