Materials Data on Cs2U(PtSe2)3 by Materials Project

Abstract

Cs2Pt3USe6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.58 Å) and four longer (3.59 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.82–4.26 Å. U6+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.86 Å) and two longer (2.89 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 (2.50 Å) and two longer (2.51 Å) Pt–Se bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+, one U6+, and two Pt+1.33+ atoms. In the second Se2- site, Se2- is bonded to three Cs1+, one U6+, and two equivalent Pt+1.33+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCs3UPt2 octahedra. The corner-sharing octahedra tilt angles range from 28–82°.