DOI: 10.17188/1708166
title: Materials Data on Rb6Pd3(N18O)2 by Materials Project

description: Rb6Pd3(N18O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to nine N+0.33- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.01–3.39 Å. The Rb–O bond length is 3.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to seven N+0.33- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.10–3.30 Å. The Rb–O bond length is 2.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight N+0.33- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.01–3.37 Å. The Rb–O bond length is 3.35 Å. There are two inequivalent Pd+3.33+ sites. In the first Pd+3.33+ site, Pd+3.33+ is bonded in a rectangular see-saw-like geometry to four N+0.33- atoms. There are a spread of Pd–N bond distances ranging from 2.03–2.09 Å. In the second Pd+3.33+ site, Pd+3.33+ is bonded in a square co-planar geometry to four N+0.33- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–N bond lengths. There are eighteen inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Rb1+, one Pd+3.33+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the second 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 third N+0.33- site, N+0.33- is bonded in a distorted T-shaped geometry to two Rb1+ and one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two Rb1+, one Pd+3.33+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the fifth 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 sixth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two Rb1+, one N+0.33-, and one O2- atom. The N–O bond length is 3.10 Å. In the seventh N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Rb1+, one Pd+3.33+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the eighth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Rb1+ and two N+0.33- atoms. The N–N bond length is 1.17 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two Rb1+, one N+0.33-, and one O2- atom. The N–O bond length is 3.00 Å. In the tenth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Rb1+, one Pd+3.33+, 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 linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a distorted trigonal pyramidal geometry to three Rb1+ and one N+0.33- atom. In the thirteenth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Rb1+, one Pd+3.33+, one N+0.33-, and one O2- atom. The N–N bond length is 1.20 Å. The N–O bond length is 2.99 Å. In the fourteenth 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 1.17 Å. In the fifteenth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to two Rb1+ and one N+0.33- atom. In the sixteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Rb1+, one Pd+3.33+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the seventeenth 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 eighteenth N+0.33- site, N+0.33- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one N+0.33- atom. O2- is bonded in a 6-coordinate geometry to three Rb1+ and three N+0.33- atoms.