Materials Data on Ce4B4Cl5 by Materials Project
Ce4B4Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to four B and five Cl atoms. There are a spread of Ce–B bond distances ranging from 2.63–2.76 Å. There are a spread of Ce–Cl bond distances ranging from 2.92–2.99 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to four B and six Cl atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Ce–B bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.94–3.69 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to four Ce and two equivalent B atoms. Both B–B bond lengths are 1.68 Å. In the second B site, B is bonded in a 7-coordinate geometry to four Ce and three B atoms. The B–B bond length is 1.59 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to five Ce atoms. In the second Cl site, Cl is bonded in a square co-planar geometry to four equivalent Ce atoms. In the third Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Ce atoms.