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DOE OSTI2020

Materials Data on K2LiPdF6 by Materials Project

K2LiPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent F atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent PdF6 octahedra. All K–F bond lengths are 2.92 Å. Li is bonded to six equivalent F atoms to form LiF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.08 Å. Pd is bonded to six equivalent F atoms to form PdF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.06 Å. F is bonded in a distorted linear geometry to four equivalent K, one Li, and one Pd atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2LiPdF6 by Materials Project

K2LiPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve F atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (2.90 Å) and eight longer (2.95 Å) K–F bond lengths. Li is bonded to six F atoms to form LiF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.10 Å) Li–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.21 Å) Pd–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent K, one Li, and one Pd atom. In the second F site, F is bonded to four equivalent K, one Li, and one Pd atom to form a mixture of distorted edge and corner-sharing FK4LiPd octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗