Materials Data on Cs2SrN12 by Materials Project
Cs2SrN12 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to sixteen N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.19–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.17–3.39 Å. Sr2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Sr–N bond distances ranging from 2.67–2.91 Å. There are thirteen inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Cs1+, one Sr2+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four Cs1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the third N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Sr2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two equivalent Cs1+ and two N+0.33- atoms. In the fifth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to three Cs1+, one Sr2+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the sixth N+0.33- site, N+0.33- is bonded in a distorted square co-planar geometry to two equivalent Cs1+ and two N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs1+ and two equivalent N+0.33- atoms. In the eighth N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four Cs1+ and one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cs1+, two equivalent Sr2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the tenth N+0.33- site, N+0.33- is bonded in a linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one N+0.33- atom. In the twelfth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Cs1+ and one N+0.33- atom. In the thirteenth N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent Cs1+ and two equivalent N+0.33- atoms.