Materials Data on Cs2K2Pd2N8O25 by Materials Project

Abstract

Cs2K2Pd2N8O25 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.26–3.64 Å. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.99 Å. Pd3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.33 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.35 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.24 Å) and one longer (1.34 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.34 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pd3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pd3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+, one K1+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pd3+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pd3+, and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one K1+, and one N5+ atom.