Materials Data on LiZr4(NCl)4 by Materials Project
LiCl2(Zr2N2Cl)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three LiCl2 sheets oriented in the (0, 0, 1) direction and six Zr2N2Cl sheets oriented in the (0, 0, 1) direction. In each LiCl2 sheet, Li1+ is bonded to six equivalent Cl1- atoms to form edge-sharing LiCl6 octahedra. All Li–Cl bond lengths are 2.56 Å. Cl1- is bonded in a 6-coordinate geometry to three equivalent Li1+ atoms. In each Zr2N2Cl sheet, there are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded to four N3- atoms to form distorted corner-sharing ZrN4 trigonal pyramids. There are one shorter (2.08 Å) and three longer (2.14 Å) Zr–N bond lengths. In the second Zr+3.75+ site, Zr+3.75+ is bonded in a 7-coordinate geometry to four N3- and three equivalent Cl1- atoms. There are three shorter (2.16 Å) and one longer (2.25 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 2.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr+3.75+ atoms to form a mixture of distorted edge and corner-sharing NZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr+3.75+ atoms to form a mixture of edge and corner-sharing NZr4 trigonal pyramids. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr+3.75+ atoms.