Materials Data on CsMo3I7 by Materials Project
CsMo3I7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. All Cs–I bond lengths are 3.97 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with six MoI5 square pyramids and faces with six MoI5 square pyramids. There are a spread of Cs–I bond distances ranging from 4.14–4.40 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one CsI12 cuboctahedra, edges with four MoI5 square pyramids, and a faceface with one CsI12 cuboctahedra. There are a spread of Mo–I bond distances ranging from 2.80–2.89 Å. In the second Mo2+ site, Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one CsI12 cuboctahedra, edges with four MoI5 square pyramids, and a faceface with one CsI12 cuboctahedra. There are a spread of Mo–I bond distances ranging from 2.79–2.89 Å. In the third Mo2+ site, Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one CsI12 cuboctahedra, edges with four MoI5 square pyramids, and a faceface with one CsI12 cuboctahedra. There are a spread of Mo–I bond distances ranging from 2.80–2.89 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms.