Materials Data on CsMo3Cl7 by Materials Project

Abstract

CsMo3Cl7 crystallizes in the trigonal P31c 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 Cl1- atoms. There are three shorter (3.66 Å) and three longer (3.74 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with six MoCl5 square pyramids and faces with six MoCl5 square pyramids. There are a spread of Cs–Cl bond distances ranging from 3.73–4.14 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one CsCl12 cuboctahedra, edges with four MoCl5 square pyramids, and a faceface with one CsCl12 cuboctahedra. There are a spread of Mo–Cl bond distances ranging from 2.45–2.51 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one CsCl12 cuboctahedra, edges with four MoCl5 square pyramids, and a faceface with one CsCl12 cuboctahedra. There are a spread of Mo–Cl bond distances ranging from 2.45–2.51 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms.