Results for “I-Sb-Se-Sn” | Engineering Papers

DOE OSTI2020

Materials Data on Sn2SbSe2I3 by Materials Project

Sn2SbSe2I3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four Sn2SbSe2I3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to three Se2- and two equivalent I1- atoms to form SnSe3I2 square pyramids that share corners with two equivalent SbSeI4 square pyramids and edges with two equivalent SnSe3I2 square pyramids. There are one shorter (2.73 Å) and two longer (3.07 Å) Sn–Se bond lengths. Both Sn–I bond lengths are 3.13 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.81 Å) and two longer (2.83 Å) Sn–Se bond lengths. Sb3+ is bonded to one Se2- and four I1- atoms to form SbSeI4 square pyramids that share corners with two equivalent SnSe3I2 square pyramids and edges with two equivalent SbSeI4 square pyramids. The Sb–Se bond length is 2.59 Å. There are two shorter (3.06 Å) and two longer (3.12 Å) Sb–I bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Sn2+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. There are three 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 Sn2+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sn3SbSe2I5 by Materials Project

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.

36 MATERIALS SCIENCE↗