Materials Data on K3Mo2Br9 by Materials Project

Abstract

K3Mo2Br9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All K–Br bond lengths are 3.47 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are three shorter (3.41 Å) and six longer (3.74 Å) K–Br bond lengths. Mo3+ is bonded to six Br1- atoms to form face-sharing MoBr6 octahedra. There are three shorter (2.59 Å) and three longer (2.62 Å) Mo–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three K1+ and one Mo3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Mo3+ atoms.