Materials Data on Cu2Mo3Se4 by Materials Project
Mo3Cu2Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ 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 2.59–2.67 Å. In the second Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.62–2.65 Å. In the third Mo2+ site, Mo2+ 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 2.56–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.75 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.41–2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Mo2+ and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo2+ and one Cu1+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Mo2+ and two equivalent Cu1+ atoms.