Materials Data on Sn4Sb6S13 by Materials Project

Abstract

Sn4Sb6S13 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Sn4Sb6S13 ribbon oriented in the (1, 0, 0) direction. there are eight inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–3.04 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.74 Å) Sn–S bond lengths. In the third Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.61 Å) and one longer (2.80 Å) Sn–S bond lengths. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form edge-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.73–2.84 Å. In the fifth Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form edge-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.73–2.84 Å. In the sixth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.61 Å) and one longer (2.80 Å) Sn–S bond lengths. In the seventh Sn+3.50+ site, Sn+3.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–3.04 Å. In the eighth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.74 Å) Sn–S bond lengths. There are twelve inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.54 Å) and one longer (2.55 Å) Sb–S bond lengths. In the second Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to three S2- atoms. All Sb–S bond lengths are 2.54 Å. In the third Sb2+ site, Sb2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.60 Å) Sb–S bond lengths. In the fourth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.79 Å. In the fifth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.79 Å. In the sixth Sb2+ site, Sb2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.60 Å) Sb–S bond lengths. In the seventh Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.59–3.18 Å. In the eighth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.81 Å. In the ninth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.82 Å. In the tenth Sb2+ site, Sb2+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.62 Å) Sb–S bond lengths. In the eleventh Sb2+ site, Sb2+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.62 Å) Sb–S bond lengths. In the twelfth Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.59–3.18 Å. There are twenty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn+3.50+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Sn+3.50+ and two equivalent Sb2+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn+3.50+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Sn+3.50+ and two equivalent Sb2+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb2+ atoms. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sn+3.50+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb2+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the eighteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sn+3.50+ atoms. In the nineteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the twentieth S2- site, S2- is bonded in a water-like geometry to two equivalent Sb2+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the twenty-third S2- site, S2- is bonded in a water-like geometry to two equivalent Sb2+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Sn+3.50+ and two equivalent Sb2+ atoms.