Materials Data on SnIr2Se5 by Materials Project

Abstract

Ir2SnSe5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Ir2SnSe5 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six Se2- atoms to form IrSe6 octahedra that share corners with six IrSe5 square pyramids, a cornercorner with one SeIr3Se tetrahedra, and edges with two equivalent IrSe6 octahedra. There are a spread of Ir–Se bond distances ranging from 2.47–2.55 Å. In the second Ir3+ site, Ir3+ is bonded to five Se2- atoms to form IrSe5 square pyramids that share corners with six equivalent IrSe6 octahedra and edges with two equivalent IrSe5 square pyramids. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Ir–Se bond distances ranging from 2.47–2.56 Å. In the third Ir3+ site, Ir3+ is bonded to five Se2- atoms to form IrSe5 square pyramids that share corners with six equivalent IrSe6 octahedra, a cornercorner with one SeIr3Se tetrahedra, and edges with two equivalent IrSe5 square pyramids. The corner-sharing octahedra tilt angles range from 58–65°. There are three shorter (2.47 Å) and two longer (2.56 Å) Ir–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.56 Å) and one longer (2.71 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.56 Å) and one longer (2.70 Å) Sn–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ir3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ir3+ atoms. In the third Se2- site, Se2- is bonded to three Ir3+ and one Se2- atom to form distorted SeIr3Se tetrahedra that share corners with two equivalent IrSe6 octahedra and a cornercorner with one IrSe5 square pyramid. The corner-sharing octahedral tilt angles are 74°. The Se–Se bond length is 2.54 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ir3+ and one Se2- atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ir3+ and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ir3+ and one Sn4+ atom. In the seventh Se2- site, Se2- is bonded in an L-shaped geometry to two Sn4+ atoms.