Materials Data on Cs5Mo21Se23 by Materials Project
Cs5Mo21Se23 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of Cs–Se bond distances ranging from 3.75–4.01 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Se atoms. There are three shorter (3.75 Å) and six longer (3.87 Å) Cs–Se bond lengths. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.00 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.71 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.73 Å. In the third Mo site, Mo is bonded to five Se atoms to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the fourth Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.72 Å. There are five inequivalent Se sites. In the first Se site, Se is bonded in a distorted pentagonal planar geometry to one Cs and four Mo atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to two Cs and four Mo atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the fourth Se site, Se is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the fifth Se site, Se is bonded in a 4-coordinate geometry to one Cs and three equivalent Mo atoms.