Materials Data on RbInSe2 by Materials Project

Abstract

RbInSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are two shorter (3.48 Å) and four longer (3.60 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.69 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.64 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.64 Å) In–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Rb1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two In3+ atoms.