Materials Data on Sn3SbSe2I5 by Materials Project

Abstract

Sn3SbSe2I5 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two Sn3SbSe2I5 ribbons oriented in the (0, 1, 0) direction. there are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three Se2- and two equivalent I1- atoms to form distorted edge-sharing SnSe3I2 square pyramids. There are one shorter (2.75 Å) and two longer (2.91 Å) Sn–Se bond lengths. Both Sn–I bond lengths are 3.34 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to three Se2- and two equivalent I1- atoms. There are one shorter (2.80 Å) and two longer (2.83 Å) Sn–Se bond lengths. Both Sn–I bond lengths are 3.54 Å. In the third Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to one Se2- and four I1- atoms. The Sn–Se bond length is 2.91 Å. There are two shorter (3.07 Å) and two longer (3.53 Å) Sn–I bond lengths. Sb3- is bonded in a 5-coordinate geometry to one Se2- and six I1- atoms. The Sb–Se bond length is 2.79 Å. There are a spread of Sb–I bond distances ranging from 3.07–3.51 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Sn4+ atoms to form distorted SeSn4 trigonal pyramids that share corners with two equivalent SeSn4 trigonal pyramids and edges with two equivalent SeSn3Sb trigonal pyramids. In the second Se2- site, Se2- is bonded to three Sn4+ and one Sb3- atom to form distorted SeSn3Sb trigonal pyramids that share corners with two equivalent SeSn3Sb trigonal pyramids and edges with two equivalent SeSn4 trigonal pyramids. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3- atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Sn4+ and two equivalent Sb3- atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four Sn4+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Sb3- atoms.