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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2NiF4 by Materials Project

K2NiF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.88 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ni–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent K1+ and one Ni2+ atom to form distorted FK5Ni octahedra that share corners with seventeen FK5Ni octahedra, edges with eight equivalent FK5Ni octahedra, and faces with four equivalent FK4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second F1- site, F1- is bonded to four equivalent K1+ and two equivalent Ni2+ atoms to form distorted FK4Ni2 octahedra that share corners with fourteen FK5Ni octahedra, edges with two equivalent FK4Ni2 octahedra, and faces with eight FK5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ni2F7 by Materials Project

K3Ni2F7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.88 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with four equivalent KF12 cuboctahedra, faces with four equivalent KF12 cuboctahedra, and faces with eight equivalent NiF6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) K–F bond lengths. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with five equivalent NiF6 octahedra and faces with four equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–F bond distances ranging from 2.02–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded to four K1+ and two equivalent Ni2+ atoms to form a mixture of distorted edge, face, and corner-sharing FK4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third F1- site, F1- is bonded to five equivalent K1+ and one Ni2+ atom to form distorted FK5Ni octahedra that share corners with sixteen FK4Ni2 octahedra, edges with eight equivalent FK5Ni octahedra, and faces with four equivalent FK4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 5–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNiF3 by Materials Project

KNiF3 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 NiF6 octahedra. All K–F bond lengths are 2.88 Å. Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–F bond lengths are 2.03 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NiF6 by Materials Project

K2NiF6 crystallizes in the cubic Fm-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 four equivalent NiF6 octahedra. All K–F bond lengths are 2.92 Å. Ni4+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share faces with eight equivalent KF12 cuboctahedra. All Ni–F bond lengths are 1.80 Å. F1- is bonded in a single-bond geometry to four equivalent K1+ and one Ni4+ atom.

36 MATERIALS SCIENCE↗