Materials Data on K4Zr5O12 by Materials Project

Abstract

K4Zr5O12 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, and faces with seven ZrO6 octahedra. There are a spread of K–O bond distances ranging from 2.95–3.33 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.71 Å) and six longer (3.01 Å) K–O bond lengths. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and faces with four equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.00 Å) and three longer (2.34 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.08 Å) and three longer (2.23 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with six equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and three Zr4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Zr4+ atoms.