Materials Data on K6PdSe20 by Materials Project

Abstract

K6PdSe20 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.69 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.54 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.68 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.98 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.88 Å. Pd4+ is bonded in a square co-planar geometry to four Se+0.50- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–Se bond lengths. There are ten inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to four K1+ and two Se+0.50- atoms. There are one shorter (2.36 Å) and one longer (3.80 Å) Se–Se bond lengths. In the second Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+ and three Se+0.50- atoms. There are a spread of Se–Se bond distances ranging from 2.37–3.77 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+, one Pd4+, and one Se+0.50- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to four K1+ and one Se+0.50- atom. In the fifth Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to two K1+, one Pd4+, and two Se+0.50- atoms. There are one shorter (2.36 Å) and one longer (3.26 Å) Se–Se bond lengths. In the sixth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+ and three Se+0.50- atoms. There are a spread of Se–Se bond distances ranging from 2.37–3.65 Å. In the seventh Se+0.50- site, Se+0.50- is bonded in a distorted water-like geometry to two Se+0.50- atoms. In the eighth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to one K1+ and six Se+0.50- atoms. The Se–Se bond length is 2.42 Å. In the ninth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+ and two Se+0.50- atoms. In the tenth Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to three K1+ and two Se+0.50- atoms.