Materials Data on K4ZrO4 by Materials Project

Abstract

K4ZrO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.99 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.22 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent ZrO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.68–2.72 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent ZrO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one ZrO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.93 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share corners with three equivalent KO5 trigonal bipyramids, corners with four equivalent KO4 trigonal pyramids, and an edgeedge with one KO5 trigonal bipyramid. There are one shorter (2.00 Å) and three longer (2.01 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Zr4+ atom to form distorted edge-sharing OK5Zr octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Zr4+ atom.