Materials Data on K2Zr by Materials Project

Abstract

K2Zr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to six equivalent K and five equivalent Zr atoms to form a mixture of face and corner-sharing KK6Zr5 trigonal bipyramids. There are four shorter (4.26 Å) and two longer (4.32 Å) K–K bond lengths. There are a spread of K–Zr bond distances ranging from 3.79–3.93 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight K and six equivalent Zr atoms. Both K–K bond lengths are 3.93 Å. There are four shorter (4.26 Å) and two longer (4.31 Å) K–Zr bond lengths. Zr is bonded in a 5-coordinate geometry to eleven K atoms.