Materials Data on K6Mo6C5Se8N5 by Materials Project

Abstract

K6Mo6C5N5Se8 crystallizes in the tetragonal I4 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 one N3- and four Se2- atoms. The K–N bond length is 2.89 Å. There are a spread of K–Se bond distances ranging from 3.41–3.43 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) K–N bond lengths. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to one C+2.20- and four Se2- atoms to form edge-sharing MoCSe4 square pyramids. The Mo–C bond length is 2.18 Å. There are a spread of Mo–Se bond distances ranging from 2.59–2.61 Å. In the second Mo6+ site, Mo6+ is bonded to one C+2.20- and four equivalent Se2- atoms to form edge-sharing MoCSe4 square pyramids. The Mo–C bond length is 2.18 Å. All Mo–Se bond lengths are 2.59 Å. In the third Mo6+ site, Mo6+ is bonded to one N3- and four equivalent Se2- atoms to form edge-sharing MoSe4N square pyramids. The Mo–N bond length is 2.28 Å. All Mo–Se bond lengths are 2.58 Å. There are two inequivalent C+2.20- sites. In the first C+2.20- site, C+2.20- is bonded in a distorted single-bond geometry to one Mo6+ and one N3- atom. The C–N bond length is 1.19 Å. In the second C+2.20- site, C+2.20- is bonded in a distorted single-bond geometry to one Mo6+ and one N3- atom. The C–N bond length is 1.19 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.20- atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one Mo6+ and one C+2.20- atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mo6+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent K1+ and three Mo6+ atoms.