Materials Data on Zn3P6N12Cl by Materials Project

Abstract

Zn3P6N12Cl crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to three N+2.92- and one Cl1- atom to form ZnN3Cl tetrahedra that share corners with two equivalent ZnN3Cl tetrahedra and corners with six equivalent PN4 tetrahedra. There are two shorter (2.00 Å) and one longer (2.01 Å) Zn–N bond lengths. The Zn–Cl bond length is 2.50 Å. P5+ is bonded to four N+2.92- atoms to form PN4 tetrahedra that share corners with three equivalent ZnN3Cl tetrahedra and corners with four equivalent PN4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.65 Å) P–N bond length. There are three inequivalent N+2.92- sites. In the first N+2.92- site, N+2.92- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N+2.92- site, N+2.92- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent P5+ atoms. In the third N+2.92- site, N+2.92- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent P5+ atoms. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.