Materials Data on RbHgSbSe3 by Materials Project

Abstract

RbHgSbSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–3.99 Å. Hg2+ is bonded to four Se2- atoms to form corner-sharing HgSe4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.84 Å) Hg–Se bond lengths. Sb3+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.64 Å) and one longer (2.66 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one Hg2+, and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one Hg2+, and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Hg2+, and one Sb3+ atom.