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DOE OSTI2020

Materials Data on Tl6SeI4 by Materials Project

Tl6I4Se crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Se2- and six equivalent I1- atoms. The Tl–Se bond length is 3.09 Å. There are a spread of Tl–I bond distances ranging from 3.57–4.27 Å. In the second Tl1+ site, Tl1+ is bonded to one Se2- and four equivalent I1- atoms to form distorted corner-sharing TlSeI4 square pyramids. The Tl–Se bond length is 2.99 Å. All Tl–I bond lengths are 3.57 Å. Se2- is bonded in an octahedral geometry to six Tl1+ atoms. I1- is bonded in a 6-coordinate geometry to eight Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl6SBr4 by Materials Project

Tl6SBr4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one S2- and six equivalent Br1- atoms. The Tl–S bond length is 2.98 Å. There are a spread of Tl–Br bond distances ranging from 3.39–4.05 Å. In the second Tl1+ site, Tl1+ is bonded to one S2- and four equivalent Br1- atoms to form distorted corner-sharing TlSBr4 square pyramids. The Tl–S bond length is 2.87 Å. All Tl–Br bond lengths are 3.38 Å. S2- is bonded in an octahedral geometry to six Tl1+ atoms. Br1- is bonded in a 6-coordinate geometry to eight Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2SnTe3 by Materials Project

Tl2SnTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to two Tl1+ and eight Te2- atoms. There are one shorter (3.62 Å) and one longer (3.70 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.46–3.82 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to one Tl1+ and seven Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.35–4.06 Å. Sn4+ is bonded to four Te2- atoms to form edge-sharing SnTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.79–2.87 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn4+ atom. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tl1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5Se2Cl by Materials Project

Tl5Se2Cl crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three equivalent Se2- and one Cl1- atom. There are a spread of Tl–Se bond distances ranging from 3.07–3.45 Å. The Tl–Cl bond length is 3.25 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent Cl1- atoms to form distorted corner-sharing TlSe4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. All Tl–Se bond lengths are 3.34 Å. Both Tl–Cl bond lengths are 3.33 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5Se2Br by Materials Project

Tl5Se2Br crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to three equivalent Se2- and two equivalent Br1- atoms to form distorted TlSe3Br2 square pyramids that share corners with four equivalent TlSe4Br2 octahedra, corners with twelve equivalent TlSe3Br2 square pyramids, edges with seven equivalent TlSe3Br2 square pyramids, faces with two equivalent TlSe4Br2 octahedra, and a faceface with one TlSe3Br2 square pyramid. The corner-sharing octahedra tilt angles range from 43–67°. There are one shorter (3.08 Å) and two longer (3.30 Å) Tl–Se bond lengths. Both Tl–Br bond lengths are 3.67 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent Br1- atoms to form TlSe4Br2 octahedra that share corners with six equivalent TlSe4Br2 octahedra, corners with sixteen equivalent TlSe3Br2 square pyramids, and faces with eight equivalent TlSe3Br2 square pyramids. The corner-sharing octahedra tilt angles range from 0–40°. All Tl–Se bond lengths are 3.31 Å. Both Tl–Br bond lengths are 3.37 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Br1- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2(SbO3)3 by Materials Project

Tl2(SbO3)3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Tl is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.70 Å) and three longer (2.86 Å) Tl–O bond lengths. Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Tl and two equivalent Sb atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Tl and two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAsSe2 by Materials Project

TlAsSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.14–3.77 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–3.67 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.78 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.42–2.81 Å. In the second As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.41–3.18 Å. In the third As3+ site, As3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.39–3.00 Å. In the fourth As3+ site, As3+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–3.25 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tl1+ and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tl1+ and two As3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tl1+ and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent As3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tl1+ and two As3+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tl1+ and two As3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tl1+ and two As3+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3TlF15 by Materials Project

TlZr3F15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.17 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.16 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.16 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.27 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.12–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.06 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.17 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.18 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.16 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.19 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.18 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. All Tl–F bond lengths are 2.19 Å. In the second Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. All Tl–F bond lengths are 2.19 Å. In the third Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.18 Å) and four longer (2.19 Å) Tl–F bond lengths. In the fourth Tl3+ site, Tl3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.24–2.32 Å. There are sixty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Tl3+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-third F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the thirty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fortieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the forty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the forty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the forty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fiftieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifty-fifth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifty-ninth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Tl3+ atom. In the sixtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(TlS)4 by Materials Project

Tl4TiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ti–S bond distances ranging from 2.26–2.29 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.98–3.37 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 3.02–3.86 Å. In the third 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 2.97–3.77 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ti4+ and four Tl1+ atoms to form distorted corner-sharing STiTl4 trigonal bipyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and four Tl1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and five Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and five Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(TlSe)4 by Materials Project

Ti(TlSe)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ti–Se bond distances ranging from 2.40–2.42 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.93 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.13–3.91 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.83 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.58 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ti4+ and four Tl1+ atoms to form distorted corner-sharing SeTiTl4 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti4+ and four Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti4+ and six Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti4+ and six Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Tl4Se11 by Materials Project

Ta2Tl4Se11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.45–2.87 Å. In the second Ta5+ site, Ta5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.47–2.85 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.09–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.54 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–3.37 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.73 Å. There are eleven inequivalent Se+1.27- sites. In the first Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Ta5+ and four Tl1+ atoms. In the second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and four Tl1+ atoms. In the third Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and two Tl1+ atoms. In the fourth Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Tl1+ atoms. In the fifth Se+1.27- site, Se+1.27- is bonded in a 4-coordinate geometry to two Ta5+ and two Tl1+ atoms. In the sixth Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Ta5+, three Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.40 Å. In the seventh Se+1.27- site, Se+1.27- is bonded in a distorted single-bond geometry to one Ta5+ and one Se+1.27- atom. In the eighth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+, two equivalent Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.41 Å. In the ninth Se+1.27- site, Se+1.27- is bonded in a distorted single-bond geometry to one Ta5+ and three Tl1+ atoms. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and two Tl1+ atoms. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to two Ta5+, two equivalent Tl1+, and one Se+1.27- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlRe3(S2Cl)2 by Materials Project

Re3Tl(S2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.51 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form ReS4Cl square pyramids that share a cornercorner with one ReS5 square pyramid and edges with four ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.43 Å. The Re–Cl bond length is 2.43 Å. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the fourth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form ReS4Cl square pyramids that share a cornercorner with one ReS5 square pyramid and edges with four ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. The Re–Cl bond length is 2.42 Å. In the fifth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. The Re–Cl bond length is 2.41 Å. In the sixth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.44 Å. The Re–Cl bond length is 2.41 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four S2- and four Cl1- atoms. There are a spread of Tl–S bond distances ranging from 3.49–3.87 Å. There are a spread of Tl–Cl bond distances ranging from 3.07–3.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Tl–S bond distances ranging from 3.47–3.58 Å. There are a spread of Tl–Cl bond distances ranging from 3.17–3.54 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlS by Materials Project

TlS crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S1- atoms. There are a spread of Tl–S bond distances ranging from 3.22–3.59 Å. In the second Tl1+ site, Tl1+ is bonded to four S1- atoms to form TlS4 tetrahedra that share corners with three equivalent TlS7 pentagonal bipyramids, corners with four TlS4 tetrahedra, and edges with two equivalent TlS7 pentagonal bipyramids. There are a spread of Tl–S bond distances ranging from 2.56–2.63 Å. In the third Tl1+ site, Tl1+ is bonded to seven S1- atoms to form distorted TlS7 pentagonal bipyramids that share corners with six equivalent TlS7 pentagonal bipyramids, corners with four TlS4 tetrahedra, and edges with five TlS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 3.27–3.60 Å. In the fourth Tl1+ site, Tl1+ is bonded to four S1- atoms to form TlS4 tetrahedra that share a cornercorner with one TlS7 pentagonal bipyramid, corners with four TlS4 tetrahedra, and edges with three equivalent TlS7 pentagonal bipyramids. There are a spread of Tl–S bond distances ranging from 2.54–2.61 Å. There are five inequivalent S1- sites. In the first S1- site, S1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the second S1- site, S1- is bonded in a 5-coordinate geometry to five Tl1+ atoms. In the third S1- site, S1- is bonded in a 2-coordinate geometry to six Tl1+ atoms. In the fourth S1- site, S1- is bonded in a distorted water-like geometry to six Tl1+ atoms. In the fifth S1- site, S1- is bonded in a 5-coordinate geometry to five Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2HPtC5N5O by Materials Project

PtTl2C5N5HO crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PtTl2C5N5HO sheet oriented in the (1, 0, 0) direction. Pt2+ is bonded in a distorted single-bond geometry to one O2- atom. The Pt–O bond length is 2.09 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tl–N bond distances ranging from 2.90–3.40 Å. The Tl–O bond length is 2.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tl–N bond distances ranging from 3.05–3.16 Å. The Tl–O bond length is 2.78 Å. There are five inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one Tl1+ and one C+2.40+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two Tl1+ and one C+2.40+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+2.40+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C+2.40+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C+2.40+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to one Pt2+, two Tl1+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5Se3 by Materials Project

Tl5Se3 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.39 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.69 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are one shorter (2.85 Å) and four longer (3.04 Å) Tl–Se bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are one shorter (3.05 Å) and four longer (3.39 Å) Tl–Se bond lengths. There are three inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to five Tl1+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to five Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Ni(CN)4 by Materials Project

Ni(Tl(CN)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two nickel molecules and one Tl(CN)2 framework. In the Tl(CN)2 framework, Tl1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.83–3.11 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl8Sb21As19(PbS17)4 by Materials Project

(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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4SnS4 by Materials Project

Tl4SnS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 3.09–3.71 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 3.03–3.60 Å. In the third 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 3.08–3.71 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.56 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.42–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗