Materials Data on K3Mo by Materials Project

Abstract

K3Mo is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent K and four equivalent Mo atoms. All K–K bond lengths are 4.04 Å. All K–Mo bond lengths are 4.04 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Mo atoms to form KK8Mo4 cuboctahedra that share corners with four equivalent KK8Mo4 cuboctahedra, corners with eight equivalent MoK12 cuboctahedra, edges with eight equivalent KK8Mo4 cuboctahedra, faces with four equivalent KK8Mo4 cuboctahedra, and faces with six equivalent MoK12 cuboctahedra. All K–Mo bond lengths are 4.27 Å. Mo is bonded to twelve K atoms to form distorted MoK12 cuboctahedra that share corners with four equivalent MoK12 cuboctahedra, corners with eight equivalent KK8Mo4 cuboctahedra, edges with eight equivalent MoK12 cuboctahedra, faces with four equivalent MoK12 cuboctahedra, and faces with six equivalent KK8Mo4 cuboctahedra.