Materials Data on Tl8(CdN14)3 by Materials Project

Abstract

Tl8(CdN14)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six N+0.33- atoms to form a mixture of edge and corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cd–N bond distances ranging from 2.37–2.43 Å. In the second Cd2+ site, Cd2+ is bonded to six N+0.33- atoms to form corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cd–N bond distances ranging from 2.36–2.50 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.94–3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.84–3.11 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.87–3.48 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.85–3.41 Å. There are twenty-one 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 (1.18 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 4-coordinate geometry to two equivalent Cd2+, one Tl1+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.20 Å) N–N bond length. In the fourth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Tl1+ and two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the fifth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to one Cd2+, two Tl1+, and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Cd2+, one Tl1+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the seventh 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 eighth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to four Tl1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four Tl1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the tenth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two Cd2+ and one N+0.33- atom. The N–N bond length is 1.21 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Cd2+, two Tl1+, and one N+0.33- atom. In the twelfth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the thirteenth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Tl1+ and one N+0.33- atom. In the fourteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cd2+, two Tl1+, and one N+0.33- atom. In the fifteenth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to four Tl1+ and one N+0.33- atom. In the sixteenth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Cd2+, two equivalent Tl1+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the seventeenth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Tl1+ and one N+0.33- atom. In the eighteenth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Tl1+ and one N+0.33- atom. In the nineteenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the twentieth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Tl1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the twenty-first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.