Materials Data on Rb2U(PtSe2)3 by Materials Project
Rb2U(PtSe2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.45 Å) and four longer (3.46 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.71–4.20 Å. U6+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.84 Å) and two longer (2.87 Å) U–Se bond lengths. There are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Pt–Se bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one U6+, and two Pt+1.33+ atoms. In the second Se2- site, Se2- is bonded to three Rb1+, one U6+, and two equivalent Pt+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeRb3UPt2 octahedra. The corner-sharing octahedra tilt angles range from 29–78°.