DOE OSTI2020
(Tl)7TlSb21As19(PbS17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of seven thallium molecules and one TlSb21As19(PbS17)4 framework. In the TlSb21As19(PbS17)4 framework, Tl is bonded in a 1-coordinate geometry to one S atom. The Tl–S bond length is 3.26 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.16 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.30 Å. In the third Pb site, Pb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.20 Å. In the fourth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.23 Å. There are twenty-one inequivalent Sb sites. In the first Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.87 Å. In the second Sb site, Sb is bonded in a square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.52–2.98 Å. In the third Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.11 Å. In the fourth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.94 Å. In the fifth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.95 Å. In the sixth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.10 Å. In the seventh Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.52–2.99 Å. In the eighth Sb site, Sb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.19 Å. In the ninth Sb site, Sb is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.54–3.14 Å. In the tenth Sb site, Sb is bonded in a 5-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.61 Å. In the eleventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.95 Å. In the twelfth Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.03 Å. In the thirteenth Sb site, Sb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.11 Å. In the fourteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.60 Å. In the fifteenth Sb site, Sb is bonded in a distorted octahedral geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.10 Å. In the sixteenth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.01 Å. In the seventeenth Sb site, Sb is bonded in a distorted octahedral geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.57–3.06 Å. In the eighteenth Sb site, Sb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.13 Å. In the nineteenth Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.04 Å. In the twentieth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.05 Å. In the twenty-first Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.07 Å. There are nineteen inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) As–S bond lengths. In the second As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.24–2.37 Å. In the third As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.29–2.34 Å. In the fourth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. In the fifth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.35 Å. In the sixth As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. In the seventh As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.30–2.36 Å. In the eighth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. In the ninth As site, As is bonded in a 4-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.42 Å. In the tenth As site, As is bonded in a trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.37 Å. In the eleventh As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.24–2.39 Å. In the twelfth As site, As is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of As–S bond distances ranging from 2.27–2.84 Å. In the thirteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.27–2.36 Å. In the fourteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.29–2.35 Å. In the fifteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. All As–S bond lengths are 2.31 Å. In the sixteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.35 Å. In the seventeenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.30–2.32 Å. In the eighteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) As–S bond lengths. In the nineteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. There are sixty-eight inequivalent S sites. In the first S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the second S site, S is bonded in a 3-coordinate geometry to one Pb, one Sb, and one As atom. In the third S site, S is bonded in an L-shaped geometry to two Sb atoms. In the fourth S site, S is bonded in a distorted single-bond geometry to one Pb and one As atom. In the fifth S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the sixth S site, S is bonded in an L-shaped geometry to two Sb atoms. In the seventh S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the eighth S site, S is bonded in a distorted water-like geometry to one Sb and two As atoms. In the ninth S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the tenth S site, S is bonded in a distorted see-saw-like geometry to one Pb, two Sb, and one As atom. In the eleventh S site, S is bonded in a 3-coordinate geometry to two Sb and one As atom. In the twelfth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the thirteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the fourteenth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Pb and two Sb atoms. In the fifteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the sixteenth S site, S is bonded in a 3-coordinate geometry to three Sb atoms. In the seventeenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the eighteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the nineteenth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the twentieth S site, S is bonded in a distorted L-shaped geometry to one Pb and two As atoms. In the twenty-first S site, S is bonded in a water-like geometry to two As atoms. In the twenty-second S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the twenty-third S site, S is bonded in a distorted water-like geometry to two As atoms. In the twenty-fourth S site, S is bonded in a distorted L-shaped geometry to two Sb atoms. In the twenty-fifth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the twenty-sixth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Sb and two As atoms. In the twenty-seventh S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the twenty-eighth S site, S is bonded in an L-shaped geometry to two Sb atoms. In the twenty-ninth S site, S is bonded in a 4-coordinate geometry to three Sb and one As atom. In the thirtieth S site, S is bonded in a distorted water-like geometry to one Pb and two Sb atoms. In the thirty-first S site, S is bonded in a distorted water-like geometry to one Pb, one Sb, and one As atom. In the thirty-second S site, S is bonded in a water-like geometry to one Sb and one As atom. In the thirty-third S site, S is bonded in a 2-coordinate geometry to two Sb and one As atom. In the thirty-fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Pb and two Sb atoms. In the thirty-fifth S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the thirty-sixth S site, S is bonded in a 4-coordinate geometry to one Tl, one Pb, and two Sb atoms. In the thirty-seventh S site, S is bonded in a distorted single-bond geometry to one Pb and one As atom. In the thirty-eighth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the thirty-ninth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the fortieth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-first S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-second S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-third S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the forty-fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the forty-fifth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-sixth S site, S is bonded in a distorted see-saw-like geometry to one Pb, two Sb, and one As atom. In the forty-seventh S site, S is bonded in a distorted water-like geometry to one Pb and one As atom. In the forty-eighth S site, S is bonded in a 2-coordinate geometry to two Sb atoms. In the forty-ninth S site, S is bonded in a distorted trigonal non-coplanar geometry t