Materials Data on Mo9Se11 by Materials Project

Mo9Se11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Mo+2.44+ sites. In the first Mo+2.44+ site, Mo+2.44+ 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 2.56–2.73 Å. In the second Mo+2.44+ site, Mo+2.44+ 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 2.52–2.69 Å. In the third Mo+2.44+ site, Mo+2.44+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.55 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the fourth Mo+2.44+ site, Mo+2.44+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.56–2.60 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.44+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms.