K3Mo is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to four equivalent K(2) and four equivalent Mo(1) atoms. In the second K site, K(2) is bonded to eight equivalent K(1) and four equivalent Mo(1) atoms to form KK8Mo4 cuboctahedra that share corners with four equivalent K(2)K8Mo4 cuboctahedra, corners with eight equivalent Mo(1)K12 cuboctahedra, edges with eight equivalent K(2)K8Mo4 cuboctahedra, faces with four equivalent K(2)K8Mo4 cuboctahedra, and faces with six equivalent Mo(1)K12 cuboctahedra. Mo(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form distorted MoK12 cuboctahedra that share corners with four equivalent Mo(1)K12 cuboctahedra, corners with eight equivalent K(2)K8Mo4 cuboctahedra, edges with eight equivalent Mo(1)K12 cuboctahedra, faces with four equivalent Mo(1)K12 cuboctahedra, and faces with six equivalent K(2)K8Mo4 cuboctahedra.
K3Mo is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to four equivalent K(2) and four equivalent Mo(1) atoms. All K(1)-K(2) bond lengths are 4.04 Å. All K(1)-Mo(1) bond lengths are 4.04 Å. In the second K site, K(2) is bonded to eight equivalent K(1) and four equivalent Mo(1) atoms to form KK8Mo4 cuboctahedra that share corners with four equivalent K(2)K8Mo4 cuboctahedra, corners with eight equivalent Mo(1)K12 cuboctahedra, edges with eight equivalent K(2)K8Mo4 cuboctahedra, faces with four equivalent K(2)K8Mo4 cuboctahedra, and faces with six equivalent Mo(1)K12 cuboctahedra. All K(2)-Mo(1) bond lengths are 4.27 Å. Mo(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form distorted MoK12 cuboctahedra that share corners with four equivalent Mo(1)K12 cuboctahedra, corners with eight equivalent K(2)K8Mo4 cuboctahedra, edges with eight equivalent Mo(1)K12 cuboctahedra, faces with four equivalent Mo(1)K12 cuboctahedra, and faces with six equivalent K(2)K8Mo4 cuboctahedra.