Materials Data on AgSe3I by Materials Project

Abstract

AgSe3I crystallizes in the orthorhombic Pmna space group. The structure is two-dimensional and consists of one AgSe3I sheet oriented in the (1, 0, 0) direction. Ag1+ is bonded to two equivalent Se and two equivalent I1- atoms to form corner-sharing AgSe2I2 tetrahedra. Both Ag–Se bond lengths are 2.70 Å. Both Ag–I bond lengths are 2.87 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to one Ag1+ and one Se atom. The Se–Se bond length is 2.39 Å. In the second Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two equivalent Se and two equivalent I1- atoms. Both Se–I bond lengths are 3.78 Å. I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ag1+ and two equivalent Se atoms.