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DOE OSTI2020

Materials Data on KMnF3 by Materials Project

KMnF3 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 MnF6 octahedra. All K–F bond lengths are 3.01 Å. Mn2+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 2.13 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnF3 by Materials Project

KMnF3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.81–3.23 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. All Mn–F bond lengths are 2.14 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnF3 by Materials Project

KMnF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.76–3.27 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–14°. All Mn–F bond lengths are 2.14 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnF3 by Materials Project

KMnF3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, and faces with eight MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.92–3.14 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, and faces with eight MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.88–3.15 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six MnF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six MnF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two Mn2+ atoms.

36 MATERIALS SCIENCE↗