Materials Data on Cs2ZnN12 by Materials Project
Cs2ZnN12 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eight N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.21–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.61 Å. Zn2+ is bonded in a distorted tetrahedral geometry to four N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two Cs1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the third N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Cs1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted see-saw-like geometry to three Cs1+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the seventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.21 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Zn2+, and one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.20 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Cs1+, one Zn2+, and one N+0.33- atom. In the twelfth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Zn2+, and one N+0.33- atom.