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DOE OSTI2020

Materials Data on Nb2Tl3CuSe12 by Materials Project

Nb2CuTl3Se12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.33- atoms to form distorted NbSe7 pentagonal bipyramids that share an edgeedge with one CuSe4 tetrahedra and a faceface with one NbSe7 pentagonal bipyramid. There are a spread of Nb–Se bond distances ranging from 2.48–2.92 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.33- atoms to form distorted NbSe7 pentagonal bipyramids that share an edgeedge with one CuSe4 tetrahedra and a faceface with one NbSe7 pentagonal bipyramid. There are a spread of Nb–Se bond distances ranging from 2.48–2.87 Å. Cu1+ is bonded to four Se+1.33- atoms to form CuSe4 tetrahedra that share edges with two NbSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.56 Å. There are three inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.60 Å. In the second Tl+1.67+ site, Tl+1.67+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Tl–Se bond distances ranging from 3.26–3.89 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded in a 7-coordinate geometry to seven Se+1.33- atoms. There are a spread of Tl–Se bond distances ranging from 3.24–3.77 Å. There are twelve inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.33- atom. The Se–Se bond length is 2.42 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 6-coordinate geometry to one Nb5+, one Cu1+, two Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.52 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two equivalent Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 3.50 Å. In the fourth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Nb5+, one Cu1+, one Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.43 Å. In the fifth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+, one Cu1+, and four Tl+1.67+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+, two Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.41 Å. In the eighth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two Tl+1.67+, and one Se+1.33- atom. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two Tl+1.67+, and two Se+1.33- atoms. The Se–Se bond length is 3.37 Å. In the tenth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+ and three Tl+1.67+ atoms. In the eleventh Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+, one Cu1+, and three Tl+1.67+ atoms. In the twelfth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Tl+1.67+ and five Se+1.33- atoms. The Se–Se bond length is 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlOF by Materials Project

TlOF crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Tl–O bond distances ranging from 2.20–2.48 Å. There are one shorter (2.52 Å) and one longer (2.65 Å) Tl–F bond lengths. In the second Tl3+ site, Tl3+ is bonded in a distorted body-centered cubic geometry to five O2- and three F1- atoms. There are a spread of Tl–O bond distances ranging from 2.29–2.36 Å. There are a spread of Tl–F bond distances ranging from 2.49–2.69 Å. In the third Tl3+ site, Tl3+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Tl–O bond distances ranging from 2.21–2.39 Å. There are a spread of Tl–F bond distances ranging from 2.25–2.66 Å. In the fourth Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. Both Tl–O bond lengths are 2.28 Å. There are a spread of Tl–F bond distances ranging from 2.21–2.65 Å. In the fifth Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Tl–O bond distances ranging from 2.24–2.54 Å. The Tl–F bond length is 2.56 Å. In the sixth Tl3+ site, Tl3+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Tl–O bond length is 2.17 Å. There are a spread of Tl–F bond distances ranging from 2.22–2.59 Å. In the seventh Tl3+ site, Tl3+ is bonded in a 8-coordinate geometry to two equivalent O2- and five F1- atoms. Both Tl–O bond lengths are 2.23 Å. There are a spread of Tl–F bond distances ranging from 2.31–2.50 Å. In the eighth Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.33 Å. There are a spread of Tl–F bond distances ranging from 2.38–2.62 Å. In the ninth Tl3+ site, Tl3+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Tl–O bond distances ranging from 2.22–2.74 Å. There are a spread of Tl–F bond distances ranging from 2.27–2.61 Å. In the tenth Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Tl–O bond distances ranging from 2.27–2.50 Å. The Tl–F bond length is 2.34 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Tl3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Tl3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Tl3+ atoms. In the fourth O2- site, O2- is bonded to four Tl3+ atoms to form a mixture of distorted edge and corner-sharing OTl4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tl3+ atoms to form a mixture of distorted edge and corner-sharing OTl4 tetrahedra. In the sixth O2- site, O2- is bonded to four Tl3+ atoms to form distorted OTl4 tetrahedra that share a cornercorner with one FTl4 tetrahedra, corners with six OTl4 tetrahedra, and edges with two equivalent OTl4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tl3+ atoms to form a mixture of distorted edge and corner-sharing OTl4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tl3+ atoms to form a mixture of distorted edge and corner-sharing OTl4 tetrahedra. In the ninth O2- site, O2- is bonded to four Tl3+ atoms to form distorted OTl4 tetrahedra that share a cornercorner with one FTl4 tetrahedra, corners with six OTl4 tetrahedra, and edges with two OTl4 tetrahedra. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Tl3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Tl3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Tl3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four Tl3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Tl3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Tl3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Tl3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Tl3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to three Tl3+ atoms. In the tenth F1- site, F1- is bonded to four Tl3+ atoms to form distorted FTl4 tetrahedra that share corners with three OTl4 tetrahedra. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3(SbO3)8 by Materials Project

Tl(Tl(SbO3)4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one thallium molecule and one Tl(SbO3)4 framework. In the Tl(SbO3)4 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.35–2.66 Å. In the second Tl site, Tl is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.35–2.66 Å. There are eight inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Sb–O bond distances ranging from 1.94–2.14 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the third Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the fourth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the fifth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the seventh Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the eighth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–O bond distances ranging from 1.94–2.13 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Tl and two Sb atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl6S by Materials Project

STl6 is Hg_xSn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one STl6 cluster. there are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.90 Å. In the second Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.85 Å. In the third Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.86 Å. In the fourth Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.90 Å. In the fifth Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.85 Å. In the sixth Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.90 Å. S is bonded in an octahedral geometry to six Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9NaTl13 by Materials Project

K9NaTl13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted hexagonal planar geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.44–3.49 Å. In the second K site, K is bonded in a 1-coordinate geometry to one Tl atom. The K–Tl bond length is 3.92 Å. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.26 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 2-coordinate geometry to two K, one Na, and one Tl atom. The Tl–Tl bond length is 3.38 Å. In the second Tl site, Tl is bonded in a cuboctahedral geometry to twelve Tl atoms. All Tl–Tl bond lengths are 3.28 Å. In the third Tl site, Tl is bonded in a distorted bent 120 degrees geometry to two equivalent K and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Tl5 by Materials Project

Y3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Y–Tl bond distances ranging from 3.22–3.57 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Y–Tl bond distances ranging from 3.12–3.51 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six Y and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.18–3.32 Å. In the second Tl site, Tl is bonded in a 5-coordinate geometry to five Y and six Tl atoms. Both Tl–Tl bond lengths are 3.29 Å. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Y and four Tl atoms. The Tl–Tl bond length is 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb16Tl16O53 by Materials Project

Nb16Tl16O53 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Nb–O bond distances ranging from 1.96–2.11 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Tl–O bond distances ranging from 2.11–2.74 Å. In the second Tl site, Tl is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Tl–O bond distances ranging from 2.44–2.86 Å. In the third Tl site, Tl is bonded in a 1-coordinate geometry to one O atom. The Tl–O bond length is 2.52 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Nb and one Tl atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb and one Tl atom. In the fourth O site, O is bonded to four Tl atoms to form corner-sharing OTl4 tetrahedra. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Nb and two Tl atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb and two equivalent Tl atoms. In the seventh O site, O is bonded to two equivalent Nb and two equivalent Tl atoms to form a mixture of distorted edge and corner-sharing ONb2Tl2 tetrahedra. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Nb and two equivalent Tl atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the tenth O site, O is bonded to two equivalent Nb and two equivalent Tl atoms to form a mixture of distorted edge and corner-sharing ONb2Tl2 tetrahedra. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Nb atoms. In the twelfth O site, O is bonded to four equivalent Tl atoms to form OTl4 tetrahedra that share corners with four equivalent OTl4 tetrahedra and edges with six ONb2Tl2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMgTl by Materials Project

MgGdTl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Mg–Tl bond distances ranging from 2.95–3.01 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Mg–Tl bond distances ranging from 2.95–3.00 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Mg–Tl bond distances ranging from 2.95–3.01 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to five Tl atoms. There are a spread of Gd–Tl bond distances ranging from 3.27–3.30 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.27 Å) and four longer (3.29 Å) Gd–Tl bond lengths. In the third Gd site, Gd is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.27 Å) and four longer (3.28 Å) Gd–Tl bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to three Mg and six Gd atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three Mg and six Gd atoms. In the third Tl site, Tl is bonded in a 9-coordinate geometry to six Mg and three Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Tl11 by Materials Project

Rb8Tl11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.78–4.19 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to nine Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.98–4.33 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to six equivalent Rb and six Tl atoms. There are three shorter (3.25 Å) and three longer (3.53 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Rb and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.15–3.30 Å. In the third Tl site, Tl is bonded in a 2-coordinate geometry to four Rb and six Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Tl11 by Materials Project

K8Tl11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven Tl atoms. There are a spread of K–Tl bond distances ranging from 3.64–4.07 Å. In the second K site, K is bonded in a distorted trigonal non-coplanar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.83–4.16 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.15–3.29 Å. In the second Tl site, Tl is bonded in a 2-coordinate geometry to four K and six Tl atoms. Both Tl–Tl bond lengths are 3.51 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to six equivalent K and six Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na15Tl18H by Materials Project

K6Na15Tl18H crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to one K, eight Na, and six equivalent Tl atoms. The K–K bond length is 4.06 Å. There are a spread of K–Na bond distances ranging from 3.89–4.12 Å. There are four shorter (3.76 Å) and two longer (3.82 Å) K–Tl bond lengths. There are three inequivalent Na sites. In the first Na site, Na is bonded to twelve equivalent Tl atoms to form corner-sharing NaTl12 cuboctahedra. All Na–Tl bond lengths are 3.25 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. There are three shorter (3.35 Å) and three longer (3.38 Å) Na–Tl bond lengths. In the third Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent NaTl12 cuboctahedra, corners with two equivalent HTl6 octahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are two shorter (3.27 Å) and two longer (3.53 Å) Na–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 1-coordinate geometry to six Na and one H atom. The Tl–H bond length is 2.45 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, four Na, and five equivalent Tl atoms. There are one shorter (3.39 Å) and four longer (3.42 Å) Tl–Tl bond lengths. H is bonded to six equivalent Tl atoms to form HTl6 octahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHg by Materials Project

Hg(Tl) crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six equivalent Tl atoms. All Hg–Tl bond lengths are 3.51 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to six Tl atoms. All Hg–Tl bond lengths are 3.51 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to six Tl atoms. All Hg–Tl bond lengths are 3.51 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six Hg and six equivalent Tl atoms to form a mixture of corner, edge, and face-sharing TlTl6Hg6 cuboctahedra. All Tl–Tl bond lengths are 3.45 Å. In the second Tl site, Tl is bonded to six Hg and ten equivalent Tl atoms to form TlTl10Hg6 cuboctahedra that share corners with twelve TlTl6Hg6 cuboctahedra, edges with sixteen TlTl6Hg6 cuboctahedra, and faces with sixteen equivalent TlTl10Hg6 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.45–6.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(TlSn)3 by Materials Project

Ce2(TlSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded to six Tl and six Sn atoms to form CeTl6Sn6 cuboctahedra that share corners with twelve equivalent CeTl6Sn6 cuboctahedra, edges with twelve TlCe4Tl4Sn4 cuboctahedra, faces with six equivalent CeTl6Sn6 cuboctahedra, and faces with six TlCe4Tl4Sn4 cuboctahedra. There are a spread of Ce–Tl bond distances ranging from 3.35–3.50 Å. There are two shorter (3.31 Å) and four longer (3.38 Å) Ce–Sn bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms to form TlCe4Tl4Sn4 cuboctahedra that share corners with four equivalent TlCe4Tl4Sn4 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, edges with eight equivalent TlCe4Sn8 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with eight TlCe4Tl4Sn4 cuboctahedra. All Tl–Tl bond lengths are 3.37 Å. All Tl–Sn bond lengths are 3.45 Å. In the second Tl site, Tl is bonded to four equivalent Ce and eight Sn atoms to form TlCe4Sn8 cuboctahedra that share corners with twelve TlCe4Sn8 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, edges with eight equivalent TlCe4Tl4Sn4 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with six TlCe4Sn8 cuboctahedra. There are four shorter (3.36 Å) and four longer (3.37 Å) Tl–Sn bond lengths. In the third Tl site, Tl is bonded to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms to form TlCe4Tl4Sn4 cuboctahedra that share corners with twelve TlCe4Sn8 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with ten TlCe4Tl4Sn4 cuboctahedra. All Tl–Sn bond lengths are 3.41 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, six Tl, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.40 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3S2O9 by Materials Project

Tl3S2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Tl–O bond distances ranging from 2.55–2.88 Å. In the second Tl site, Tl is bonded in a single-bond geometry to one O atom. The Tl–O bond length is 2.70 Å. In the third Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Tl–O bond distances ranging from 2.05–2.56 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two Tl and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to three Tl atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Tl and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Tl and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Tl and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Tl and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Tl and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(TlIn)3 by Materials Project

Pr2(TlIn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pr is bonded to six Tl and six In atoms to form PrTl6In6 cuboctahedra that share corners with twelve equivalent PrTl6In6 cuboctahedra, edges with twelve TlPr4Tl4In4 cuboctahedra, edges with twelve InPr4Tl6In2 cuboctahedra, faces with six equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with six InPr4Tl6In2 cuboctahedra. There are a spread of Pr–Tl bond distances ranging from 3.38–3.40 Å. There are two shorter (3.39 Å) and four longer (3.42 Å) Pr–In bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted TlPr4Tl4In4 cuboctahedra that share corners with four equivalent TlPr4Tl4In4 cuboctahedra, corners with eight equivalent InPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4In8 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six InPr4Tl6In2 cuboctahedra, and faces with eight TlPr4Tl4In4 cuboctahedra. All Tl–Tl bond lengths are 3.42 Å. All Tl–In bond lengths are 3.40 Å. In the second Tl site, Tl is bonded to four equivalent Pr and eight In atoms to form TlPr4In8 cuboctahedra that share corners with twelve TlPr4In8 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4In8 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra. There are four shorter (3.38 Å) and four longer (3.42 Å) Tl–In bond lengths. In the third Tl site, Tl is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted TlPr4Tl4In4 cuboctahedra that share corners with twelve TlPr4In8 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with sixteen InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with four equivalent InPr4Tl6In2 cuboctahedra, and faces with ten TlPr4Tl4In4 cuboctahedra. All Tl–In bond lengths are 3.41 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Pr, six Tl, and two equivalent In atoms to form distorted InPr4Tl6In2 cuboctahedra that share corners with twelve equivalent InPr4Tl6In2 cuboctahedra, edges with four equivalent InPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with twelve TlPr4Tl4In4 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra. Both In–In bond lengths are 3.36 Å. In the second In site, In is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted InPr4Tl4In4 cuboctahedra that share corners with four equivalent InPr4Tl4In4 cuboctahedra, corners with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Tl5 by Materials Project

Ca3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Ca–Tl bond distances ranging from 3.23–3.46 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Ca–Tl bond distances ranging from 3.35–3.53 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five Ca and four equivalent Tl atoms. There are two shorter (3.32 Å) and two longer (3.46 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Ca and four Tl atoms. Both Tl–Tl bond lengths are 3.25 Å. In the third Tl site, Tl is bonded in a 6-coordinate geometry to six Ca and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(TlSn)3 by Materials Project

La2(TlSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Tl and six Sn atoms to form LaTl6Sn6 cuboctahedra that share corners with twelve equivalent LaTl6Sn6 cuboctahedra, edges with twelve TlLa4Tl4Sn4 cuboctahedra, edges with twelve SnLa4Tl6Sn2 cuboctahedra, faces with six equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with six SnLa4Tl6Sn2 cuboctahedra. There are a spread of La–Tl bond distances ranging from 3.38–3.49 Å. There are two shorter (3.38 Å) and four longer (3.45 Å) La–Sn bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted TlLa4Tl4Sn4 cuboctahedra that share corners with four equivalent TlLa4Tl4Sn4 cuboctahedra, corners with eight equivalent SnLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Sn8 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six SnLa4Tl6Sn2 cuboctahedra, and faces with eight TlLa4Tl4Sn4 cuboctahedra. All Tl–Tl bond lengths are 3.45 Å. All Tl–Sn bond lengths are 3.47 Å. In the second Tl site, Tl is bonded to four equivalent La and eight Sn atoms to form TlLa4Sn8 cuboctahedra that share corners with twelve TlLa4Sn8 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Sn8 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra. There are four shorter (3.40 Å) and four longer (3.45 Å) Tl–Sn bond lengths. In the third Tl site, Tl is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted TlLa4Tl4Sn4 cuboctahedra that share corners with twelve TlLa4Sn8 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with sixteen SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with four equivalent SnLa4Tl6Sn2 cuboctahedra, and faces with ten TlLa4Tl4Sn4 cuboctahedra. All Tl–Sn bond lengths are 3.47 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent La, six Tl, and two equivalent Sn atoms to form distorted SnLa4Tl6Sn2 cuboctahedra that share corners with twelve equivalent SnLa4Tl6Sn2 cuboctahedra, edges with four equivalent SnLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with twelve TlLa4Tl4Sn4 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra. Both Sn–Sn bond lengths are 3.40 Å. In the second Sn site, Sn is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted SnLa4Tl4Sn4 cuboctahedra that share corners with four equivalent SnLa4Tl4Sn4 cuboctahedra, corners with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2(TlPb)3 by Materials Project

Ca2(TlPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ca is bonded to six Tl and six Pb atoms to form CaTl6Pb6 cuboctahedra that share corners with twelve equivalent CaTl6Pb6 cuboctahedra, edges with twelve TlCa4Tl4Pb4 cuboctahedra, faces with six equivalent CaTl6Pb6 cuboctahedra, and faces with six TlCa4Tl4Pb4 cuboctahedra. There are a spread of Ca–Tl bond distances ranging from 3.47–3.49 Å. There are four shorter (3.47 Å) and two longer (3.49 Å) Ca–Pb bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Ca, four equivalent Tl, and four equivalent Pb atoms to form distorted TlCa4Tl4Pb4 cuboctahedra that share corners with four equivalent TlCa4Tl4Pb4 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, edges with eight equivalent TlCa4Pb8 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with eight TlCa4Tl4Pb4 cuboctahedra. All Tl–Tl bond lengths are 3.47 Å. All Tl–Pb bond lengths are 3.47 Å. In the second Tl site, Tl is bonded to four equivalent Ca and eight Pb atoms to form TlCa4Pb8 cuboctahedra that share corners with twelve TlCa4Pb8 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, edges with eight equivalent TlCa4Tl4Pb4 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with six TlCa4Pb8 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.50 Å) Tl–Pb bond lengths. In the third Tl site, Tl is bonded to four equivalent Ca, four equivalent Tl, and four equivalent Pb atoms to form distorted TlCa4Tl4Pb4 cuboctahedra that share corners with twelve TlCa4Pb8 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with ten TlCa4Tl4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.46 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Ca and six Tl atoms. In the second Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Ca and four equivalent Tl atoms.

36 MATERIALS SCIENCE↗