Materials Data on CrPt(NCl)5 by Materials Project

CrPt(NCl)5 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CrPt(NCl)5 clusters. Cr6+ is bonded in a 2-coordinate geometry to four N+1.40- and one Cl1- atom. There is two shorter (1.61 Å) and two longer (2.29 Å) Cr–N bond length. The Cr–Cl bond length is 2.16 Å. Pt6+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Pt–Cl bond lengths. There are three inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Cr6+ atom. In the second N+1.40- site, N+1.40- is bonded in a 2-coordinate geometry to one Cr6+ and one N+1.40- atom. The N–N bond length is 1.30 Å. In the third N+1.40- site, N+1.40- is bonded in a 3-coordinate geometry to two equivalent N+1.40- and one Cl1- atom. The N–Cl bond length is 3.15 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pt6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt6+ and one N+1.40- atom.