Materials Data on Rb2PdSe16 by Materials Project

Abstract

RbRbPdSe16 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional and consists of two rubidium molecules and one RbPdSe16 framework. In the RbPdSe16 framework, Rb1+ is bonded in a distorted cuboctahedral geometry to twelve Se+0.38- atoms. There are eight shorter (3.96 Å) and four longer (4.09 Å) Rb–Se bond lengths. Pd4+ is bonded in a square co-planar geometry to four equivalent Se+0.38- atoms. All Pd–Se bond lengths are 2.47 Å. There are four inequivalent Se+0.38- sites. In the first Se+0.38- site, Se+0.38- is bonded in a 3-coordinate geometry to one Rb1+ and two Se+0.38- atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Se–Se bond lengths. In the second Se+0.38- site, Se+0.38- is bonded in a 1-coordinate geometry to one Rb1+, one Pd4+, and one Se+0.38- atom. The Se–Se bond length is 2.39 Å. In the third Se+0.38- site, Se+0.38- is bonded in a distorted water-like geometry to two Se+0.38- atoms. The Se–Se bond length is 2.41 Å. In the fourth Se+0.38- site, Se+0.38- is bonded in a 3-coordinate geometry to one Rb1+ and two Se+0.38- atoms. The Se–Se bond length is 2.40 Å.