Materials Data on K2PdSe10 by Materials Project

Abstract

K2PdSe10 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.60- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.03 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.60- atoms. There are a spread of K–Se bond distances ranging from 3.39–4.00 Å. There are two inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded in a rectangular see-saw-like geometry to four Se+0.60- atoms. All Pd–Se bond lengths are 2.49 Å. In the second Pd4+ site, Pd4+ is bonded in a rectangular see-saw-like geometry to four Se+0.60- atoms. All Pd–Se bond lengths are 2.48 Å. There are ten inequivalent Se+0.60- sites. In the first Se+0.60- site, Se+0.60- is bonded in a 1-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. The Se–Se bond length is 2.38 Å. In the second Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Se–Se bond lengths. In the third Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. The Se–Se bond length is 2.38 Å. In the fifth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.41 Å. In the sixth Se+0.60- site, Se+0.60- is bonded in a 1-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. In the seventh Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.39 Å. In the eighth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.42 Å. In the ninth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.39 Å. In the tenth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.42 Å.