DOE OSTI2020
K3Mo3C3(NSe2)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to two equivalent C+1.33-, one N3-, and four equivalent Se2- atoms. Both K–C bond lengths are 3.08 Å. The K–N bond length is 2.92 Å. There are two shorter (3.43 Å) and two longer (3.45 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four equivalent N3- atoms. All K–N bond lengths are 2.97 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to one C+1.33- and four equivalent Se2- atoms to form edge-sharing MoCSe4 square pyramids. The Mo–C bond length is 2.22 Å. All Mo–Se bond lengths are 2.61 Å. In the second Mo5+ site, Mo5+ is bonded to one C+1.33- and four equivalent Se2- atoms to form edge-sharing MoCSe4 square pyramids. The Mo–C bond length is 2.17 Å. There are two shorter (2.59 Å) and two longer (2.60 Å) Mo–Se bond lengths. There are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 2-coordinate geometry to four equivalent K1+, one Mo5+, and one C+1.33- atom. The C–C bond length is 1.26 Å. In the second C+1.33- site, C+1.33- is bonded in a distorted single-bond geometry to one Mo5+ and one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.33- atom. Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mo5+ atoms.