DOI: 10.17188/1202818
title: Materials Data on Al7(TlS4)3 by Materials Project

description: Al7(TlS4)3 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.11–3.79 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.68 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.64 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.24–2.32 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.31 Å. In the third Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.32 Å. In the fourth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.34 Å. In the fifth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.24–2.34 Å. In the sixth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.24–2.31 Å. In the seventh Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.22–2.35 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to two Tl1+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Al3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two Al3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and three Al3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two Al3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Al3+ atoms. In the eighth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Tl1+ and two Al3+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to three Tl1+ and two Al3+ atoms. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and three Al3+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two Al3+ atoms.