DOI: 10.17188/1282622
title: Materials Data on Co(Mo3Se4)4 by Materials Project

description: Co(Mo3Se4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.64 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form distorted MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the seventh Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. In the eighth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the ninth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.68 Å. In the tenth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the eleventh Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.65 Å. In the twelfth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.68 Å. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Co–Se bond distances ranging from 2.32–2.44 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Co2+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.