Materials Data on InSn3Se4 by Materials Project

Abstract

InSnSe2(SnSe)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one InSnSe2 sheet oriented in the (0, 0, 1) direction and one SnSe sheet oriented in the (0, 0, 1) direction. In the InSnSe2 sheet, In2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of In–Se bond distances ranging from 2.80–3.41 Å. Sn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.79 Å) and one longer (2.82 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one In2+ and two equivalent Sn2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent In2+ and one Sn2+ atom. In the SnSe sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.77 Å) and two longer (2.81 Å) Sn–Se bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.80 Å) and two longer (2.81 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms.