Materials Data on Cs3LaN18 by Materials Project
Cs3LaN18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.27–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to fifteen N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.20–3.83 Å. In the third 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 3.18–3.47 Å. La3+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of La–N bond distances ranging from 2.55–2.85 Å. There are nineteen inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the third N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one N+0.33- atom. The N–N bond length is 1.20 Å. In the sixth 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 1.17 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the tenth 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 eleventh N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the thirteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to three Cs1+ and one N+0.33- atom. In the fourteenth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the fifteenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.19 Å. In the sixteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two Cs1+, one La3+, and one N+0.33- atom. In the seventeenth N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one La3+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the eighteenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the nineteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to four Cs1+ and one N+0.33- atom.