Materials Data on K3Re by Materials Project

Abstract

K3Re 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 12-coordinate geometry to four equivalent K and four equivalent Re atoms. All K–K bond lengths are 3.87 Å. All K–Re bond lengths are 3.87 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Re atoms to form distorted KK8Re4 cuboctahedra that share corners with four equivalent KK8Re4 cuboctahedra, corners with eight equivalent ReK12 cuboctahedra, edges with eight equivalent KK8Re4 cuboctahedra, faces with four equivalent KK8Re4 cuboctahedra, and faces with six equivalent ReK12 cuboctahedra. All K–Re bond lengths are 4.04 Å. Re is bonded to twelve K atoms to form ReK12 cuboctahedra that share corners with four equivalent ReK12 cuboctahedra, corners with eight equivalent KK8Re4 cuboctahedra, edges with eight equivalent ReK12 cuboctahedra, faces with four equivalent ReK12 cuboctahedra, and faces with six equivalent KK8Re4 cuboctahedra.