Materials Data on In2AgSe3I by Materials Project
AgIn2Se3I crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to three Se2- and one I1- atom to form AgSe3I tetrahedra that share corners with two equivalent AgSe3I tetrahedra and corners with seven InSe3I tetrahedra. There are one shorter (2.65 Å) and two longer (2.69 Å) Ag–Se bond lengths. The Ag–I bond length is 2.88 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Se2- and one I1- atom to form InSe3I tetrahedra that share corners with three equivalent AgSe3I tetrahedra and corners with five InSe3I tetrahedra. There are one shorter (2.62 Å) and two longer (2.67 Å) In–Se bond lengths. The In–I bond length is 2.76 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe3I tetrahedra and corners with five InSe3I tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.70 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two equivalent In3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Ag1+ and two In3+ atoms to form corner-sharing SeIn2Ag2 tetrahedra. I1- is bonded in a water-like geometry to one Ag1+ and one In3+ atom.