DOI: 10.17188/1202845
title: Materials Data on Al13(TlS7)3 by Materials Project

description: Al13(TlS7)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.23–3.87 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.17–3.92 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to eleven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.43–3.89 Å. In the fourth Tl1+ site, Tl1+ is bonded to twelve S2- atoms to form TlS12 cuboctahedra that share corners with ten AlS4 tetrahedra and edges with nine AlS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 3.43–3.83 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–4.04 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.91 Å. There are fourteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share a cornercorner with one TlS12 cuboctahedra and corners with seven AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.19–2.32 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share a cornercorner with one TlS12 cuboctahedra and corners with six AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.22–2.35 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 2.20–2.32 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 2.23–2.35 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 2.21–2.31 Å. In the sixth Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six AlS4 tetrahedra and an edgeedge with one TlS12 cuboctahedra. There are a spread of Al–S bond distances ranging from 2.21–2.33 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 2.23–2.36 Å. In the eighth 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 2.19–2.34 Å. In the ninth Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent TlS12 cuboctahedra and corners with six AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.32 Å. In the tenth Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share a cornercorner with one TlS12 cuboctahedra and corners with six AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.31 Å. In the eleventh Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six AlS4 tetrahedra and an edgeedge with one TlS12 cuboctahedra. There are a spread of Al–S bond distances ranging from 2.21–2.34 Å. In the twelfth Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six AlS4 tetrahedra and an edgeedge with one TlS12 cuboctahedra. There are a spread of Al–S bond distances ranging from 2.21–2.34 Å. In the thirteenth Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six AlS4 tetrahedra and an edgeedge with one TlS12 cuboctahedra. There are a spread of Al–S bond distances ranging from 2.23–2.32 Å. In the fourteenth Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share a cornercorner with one TlS12 cuboctahedra, corners with six AlS4 tetrahedra, and an edgeedge with one TlS12 cuboctahedra. There are a spread of Al–S bond distances ranging from 2.23–2.34 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Tl1+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Tl1+ and two Al3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Tl1+ and three Al3+ atoms. In the fourth S2- site, S2- is bonded in a 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 one Tl1+ and three Al3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two Tl1+ and two Al3+ atoms. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Tl1+ and three Al3+ atoms. In the eighth S2- site, S2- is bonded in a water-like geometry to two Tl1+ and two Al3+ atoms. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the tenth S2- site, S2- is bonded in a distorted water-like geometry to two Tl1+ and two Al3+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two equivalent Al3+ atoms. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Tl1+ and three Al3+ atoms. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted water-like geometry to two Tl1+ and two Al3+ atoms. In the fifteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Tl1+ and three Al3+ atoms. In the sixteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Tl1+ and three Al3+ atoms. In the seventeenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Tl1+ and three Al3+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted water-like geometry to two Tl1+ and two Al3+ atoms. In the nineteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Tl1+ and three Al3+ atoms. In the twentieth S2- site, S2- is bonded in a water-like geometry to two Tl1+ and two Al3+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted water-like geometry to two Tl1+ and two Al3+ atoms. In the twenty-second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted water-like geometry to two Tl1+ and two Al3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two equivalent Al3+ atoms.