Materials Data on Sr2C(NCl)2 by Materials Project

Abstract

Sr2C(NCl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to three equivalent N3- and four equivalent Cl1- atoms. There are two shorter (2.63 Å) and one longer (2.65 Å) Sr–N bond lengths. There are two shorter (3.04 Å) and two longer (3.05 Å) Sr–Cl bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded to three equivalent Sr2+ and one C4+ atom to form distorted NSr3C tetrahedra that share corners with three equivalent NSr3C tetrahedra, corners with ten equivalent ClSr4 tetrahedra, an edgeedge with one ClSr4 tetrahedra, and edges with two equivalent NSr3C tetrahedra. Cl1- is bonded to four equivalent Sr2+ atoms to form ClSr4 tetrahedra that share corners with six equivalent ClSr4 tetrahedra, corners with ten equivalent NSr3C tetrahedra, an edgeedge with one NSr3C tetrahedra, and edges with three equivalent ClSr4 tetrahedra.