Materials Data on Zn2NCl by Materials Project

Abstract

Zn2NCl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent Cl1- atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Zn–N bond length. There are one shorter (2.56 Å) and one longer (2.74 Å) Zn–Cl bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 2-coordinate geometry to two equivalent N3- and two equivalent Cl1- atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Zn–N bond length. There are one shorter (2.74 Å) and one longer (2.80 Å) Zn–Cl bond lengths. N3- is bonded to four Zn2+ atoms to form NZn4 tetrahedra that share corners with four equivalent NZn4 tetrahedra and corners with eight equivalent ClZn4 tetrahedra. Cl1- is bonded to four Zn2+ atoms to form ClZn4 tetrahedra that share corners with four equivalent ClZn4 tetrahedra and corners with eight equivalent NZn4 tetrahedra.