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DOE OSTI2020

Materials Data on Na6TlSb4 by Materials Project

Na6TlSb4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.16–3.58 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.25–3.43 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.30 Å. There are a spread of Na–Sb bond distances ranging from 3.21–3.57 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.44 Å. There are a spread of Na–Sb bond distances ranging from 3.26–3.49 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.15–3.56 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.23 Å. There are a spread of Na–Sb bond distances ranging from 3.23–3.79 Å. Tl1+ is bonded in a 7-coordinate geometry to three Na1+, one Tl1+, and four Sb+1.75- atoms. The Tl–Tl bond length is 3.07 Å. There are a spread of Tl–Sb bond distances ranging from 3.11–3.60 Å. There are four inequivalent Sb+1.75- sites. In the first Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom. The Sb–Sb bond length is 3.25 Å. In the second Sb+1.75- site, Sb+1.75- is bonded in a 6-coordinate geometry to seven Na1+, one Tl1+, and three Sb+1.75- atoms. There are one shorter (3.00 Å) and one longer (3.20 Å) Sb–Sb bond lengths. In the third Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom. In the fourth Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3CO3F by Materials Project

Tl3CO3F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Tl–O bond distances ranging from 2.62–3.29 Å. Both Tl–F bond lengths are 2.78 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Tl–O bond distances ranging from 2.60–3.27 Å. Both Tl–F bond lengths are 2.79 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Tl–O bond distances ranging from 2.63–3.29 Å. Both Tl–F bond lengths are 2.79 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one C4+ atom. F1- is bonded to six Tl1+ atoms to form face-sharing FTl6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2S by Materials Project

Tl2S is trigonal omega-like structured and crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three Tl2S sheets oriented in the (0, 0, 1) direction. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.90–3.00 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.90–3.01 Å. In the third Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.06 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.91 Å) and two longer (2.99 Å) Tl–S bond lengths. In the fifth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.93 Å) and one longer (3.05 Å) Tl–S bond lengths. In the sixth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.04 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the second S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the third S2- site, S2- is bonded to six Tl1+ atoms to form distorted edge-sharing STl6 octahedra. In the fourth S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the fifth S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTl3 by Materials Project

NdTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Tl atoms to form NdTl12 cuboctahedra that share corners with twelve equivalent NdTl12 cuboctahedra, edges with twenty-four equivalent TlNd4Tl8 cuboctahedra, faces with six equivalent NdTl12 cuboctahedra, and faces with twelve equivalent TlNd4Tl8 cuboctahedra. All Nd–Tl bond lengths are 3.42 Å. Tl is bonded to four equivalent Nd and eight equivalent Tl atoms to form distorted TlNd4Tl8 cuboctahedra that share corners with twelve equivalent TlNd4Tl8 cuboctahedra, edges with eight equivalent NdTl12 cuboctahedra, edges with sixteen equivalent TlNd4Tl8 cuboctahedra, faces with four equivalent NdTl12 cuboctahedra, and faces with fourteen equivalent TlNd4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Ag3(SbS3)2 by Materials Project

Tl3Ag3Sb2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Tl1+ and three S2- atoms. There are one shorter (3.01 Å) and one longer (3.56 Å) Ag–Tl bond lengths. There are a spread of Ag–S bond distances ranging from 2.48–2.61 Å. In the second Ag1+ site, Ag1+ is bonded to one Tl1+ and four S2- atoms to form a mixture of distorted corner and edge-sharing AgTlS4 trigonal pyramids. The Ag–Tl bond length is 3.51 Å. There are a spread of Ag–S bond distances ranging from 2.59–2.77 Å. In the third Ag1+ site, Ag1+ is bonded to one Tl1+ and four S2- atoms to form a mixture of distorted corner and edge-sharing AgTlS4 tetrahedra. The Ag–Tl bond length is 3.41 Å. There are a spread of Ag–S bond distances ranging from 2.57–2.81 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to three Ag1+ and eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.31–3.74 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Ag1+ and four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.03–3.21 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.56 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.50 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Sb–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, three Tl1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Ag1+, three Tl1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Ag1+, four Tl1+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+, one Tl1+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ag1+, three Tl1+, and one Sb3+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to one Ag1+, four Tl1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Ag3(AsS3)2 by Materials Project

Tl3Ag3As2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to one Tl1+ and four S2- atoms to form distorted AgTlS4 tetrahedra that share a cornercorner with one STl4AgAs octahedra, a cornercorner with one AgTlS4 trigonal pyramid, an edgeedge with one AgTlS4 tetrahedra, and an edgeedge with one AgTlS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°. The Ag–Tl bond length is 3.34 Å. There are a spread of Ag–S bond distances ranging from 2.57–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Tl1+ and three S2- atoms. There are one shorter (2.98 Å) and one longer (3.56 Å) Ag–Tl bond lengths. There are a spread of Ag–S bond distances ranging from 2.49–2.59 Å. In the third Ag1+ site, Ag1+ is bonded to one Tl1+ and four S2- atoms to form distorted AgTlS4 trigonal pyramids that share a cornercorner with one STl4AgAs octahedra, a cornercorner with one AgTlS4 tetrahedra, an edgeedge with one AgTlS4 tetrahedra, and an edgeedge with one AgTlS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 74°. The Ag–Tl bond length is 3.44 Å. There are a spread of Ag–S bond distances ranging from 2.58–2.80 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.13–3.57 Å. In the second Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to three Ag1+ and eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.29–3.59 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Ag1+ and four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.18 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.32 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.30 Å) As–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, four Tl1+, and one As3+ atom to form distorted STl4AgAs octahedra that share a cornercorner with one AgTlS4 tetrahedra, a cornercorner with one AgTlS4 trigonal pyramid, and an edgeedge with one STl4AgAs octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ag1+, three Tl1+, and one As3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, three Tl1+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+, one Tl1+, and one As3+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+, three Tl1+, and one As3+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to one Ag1+, four Tl1+, and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2S by Materials Project

Tl2S is trigonal omega-like structured and crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three Tl2S sheets oriented in the (0, 0, 1) direction. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.93–3.03 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.91–3.00 Å. In the third Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.91–3.00 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.93–3.04 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.02 Å. In the sixth Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.91–3.00 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the second S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the third S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the fourth S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the fifth S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3SiF7 by Materials Project

Tl3SiF7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.71–3.35 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.39 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.15 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.66–2.92 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.64–3.52 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.64–3.19 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.70–1.73 Å. In the second Si4+ site, Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.69–1.74 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded to six Tl1+ atoms to form distorted face-sharing FTl6 octahedra. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the fourth F1- site, F1- is bonded to six Tl1+ atoms to form distorted face-sharing FTl6 octahedra. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Tl1+ and one Si4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to two Tl1+ and one Si4+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Tl1+ and one Si4+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two Tl1+ and one Si4+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two Tl1+ and one Si4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to four Tl1+ and one Si4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2CuF3 by Materials Project

CuTl2F3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two F1- atoms. Both Cu–F bond lengths are 1.83 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Cu–F bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cu–F bond lengths are 1.83 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cu–F bond lengths are 1.82 Å. There are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Tl–F bond distances ranging from 2.33–2.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.48–3.37 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three F1- atoms. There are a spread of Tl–F bond distances ranging from 2.42–2.59 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.47–3.29 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.49–3.26 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.47–3.29 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cu1+ and two Tl1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and two equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a T-shaped geometry to three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Tl1+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the tenth F1- site, F1- is bonded in a distorted square co-planar geometry to four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr3Tl10(MoO4)12 by Materials Project

MgZr3Tl10(MoO4)12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra. All Mg–O bond lengths are 2.14 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.16 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.17 Å) Zr–O bond lengths. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.39 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.27 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.48 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.96–3.24 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 2.91–3.56 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.42 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+, one Mo6+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Mo6+, and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+, one Mo6+, and two Tl1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+, one Mo6+, and two Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+, one Mo6+, and two Tl1+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+, one Mo6+, and two equivalent Tl1+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+, one Mo6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmTl3 by Materials Project

TmTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Tl atoms to form TmTl12 cuboctahedra that share corners with twelve equivalent TmTl12 cuboctahedra, edges with twenty-four equivalent TlTm4Tl8 cuboctahedra, faces with six equivalent TmTl12 cuboctahedra, and faces with twelve equivalent TlTm4Tl8 cuboctahedra. All Tm–Tl bond lengths are 3.37 Å. Tl is bonded to four equivalent Tm and eight equivalent Tl atoms to form TlTm4Tl8 cuboctahedra that share corners with twelve equivalent TlTm4Tl8 cuboctahedra, edges with eight equivalent TmTl12 cuboctahedra, edges with sixteen equivalent TlTm4Tl8 cuboctahedra, faces with four equivalent TmTl12 cuboctahedra, and faces with fourteen equivalent TlTm4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTl3 by Materials Project

KTl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve equivalent Tl atoms. There are six shorter (3.73 Å) and six longer (3.97 Å) K–Tl bond lengths. Tl is bonded in a 2-coordinate geometry to four equivalent K and six equivalent Tl atoms. There are four shorter (3.34 Å) and two longer (3.43 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmTl3 by Materials Project

PmTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pm is bonded to twelve equivalent Tl atoms to form PmTl12 cuboctahedra that share corners with twelve equivalent PmTl12 cuboctahedra, edges with twenty-four equivalent TlPm4Tl8 cuboctahedra, faces with six equivalent PmTl12 cuboctahedra, and faces with twelve equivalent TlPm4Tl8 cuboctahedra. All Pm–Tl bond lengths are 3.41 Å. Tl is bonded to four equivalent Pm and eight equivalent Tl atoms to form distorted TlPm4Tl8 cuboctahedra that share corners with twelve equivalent TlPm4Tl8 cuboctahedra, edges with eight equivalent PmTl12 cuboctahedra, edges with sixteen equivalent TlPm4Tl8 cuboctahedra, faces with four equivalent PmTl12 cuboctahedra, and faces with fourteen equivalent TlPm4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTl3 by Materials Project

RbTl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twelve equivalent Tl atoms. There are six shorter (3.93 Å) and six longer (4.19 Å) Rb–Tl bond lengths. Tl is bonded in a 2-coordinate geometry to four equivalent Rb and six equivalent Tl atoms. There are four shorter (3.33 Å) and two longer (3.39 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Os by Materials Project

OsTl3 is beta Cu3Ti-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Os is bonded to twelve equivalent Tl atoms to form OsTl12 cuboctahedra that share corners with six equivalent OsTl12 cuboctahedra, corners with twelve equivalent TlTl8Os4 cuboctahedra, edges with eighteen equivalent TlTl8Os4 cuboctahedra, faces with eight equivalent OsTl12 cuboctahedra, and faces with twelve equivalent TlTl8Os4 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.24 Å) Os–Tl bond lengths. Tl is bonded to four equivalent Os and eight equivalent Tl atoms to form distorted TlTl8Os4 cuboctahedra that share corners with four equivalent OsTl12 cuboctahedra, corners with fourteen equivalent TlTl8Os4 cuboctahedra, edges with six equivalent OsTl12 cuboctahedra, edges with twelve equivalent TlTl8Os4 cuboctahedra, faces with four equivalent OsTl12 cuboctahedra, and faces with sixteen equivalent TlTl8Os4 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.03–3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Cr by Materials Project

CrTl3 is alpha Samarium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded to twelve equivalent Tl atoms to form CrTl12 cuboctahedra that share corners with six equivalent CrTl12 cuboctahedra, corners with twelve equivalent TlTl8Cr4 cuboctahedra, edges with eighteen equivalent TlTl8Cr4 cuboctahedra, faces with eight equivalent CrTl12 cuboctahedra, and faces with twelve equivalent TlTl8Cr4 cuboctahedra. There are six shorter (3.32 Å) and six longer (3.35 Å) Cr–Tl bond lengths. Tl is bonded to four equivalent Cr and eight equivalent Tl atoms to form TlTl8Cr4 cuboctahedra that share corners with four equivalent CrTl12 cuboctahedra, corners with fourteen equivalent TlTl8Cr4 cuboctahedra, edges with six equivalent CrTl12 cuboctahedra, edges with twelve equivalent TlTl8Cr4 cuboctahedra, faces with four equivalent CrTl12 cuboctahedra, and faces with sixteen equivalent TlTl8Cr4 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.27–3.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Hg by Materials Project

HgTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hg is bonded to twelve equivalent Tl atoms to form HgTl12 cuboctahedra that share corners with twelve equivalent HgTl12 cuboctahedra, edges with twenty-four equivalent TlTl8Hg4 cuboctahedra, faces with six equivalent HgTl12 cuboctahedra, and faces with twelve equivalent TlTl8Hg4 cuboctahedra. All Hg–Tl bond lengths are 3.48 Å. Tl is bonded to four equivalent Hg and eight equivalent Tl atoms to form distorted TlTl8Hg4 cuboctahedra that share corners with twelve equivalent TlTl8Hg4 cuboctahedra, edges with eight equivalent HgTl12 cuboctahedra, edges with sixteen equivalent TlTl8Hg4 cuboctahedra, faces with four equivalent HgTl12 cuboctahedra, and faces with fourteen equivalent TlTl8Hg4 cuboctahedra. All Tl–Tl bond lengths are 3.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTl3 by Materials Project

LiTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Tl atoms to form LiTl12 cuboctahedra that share corners with twelve equivalent LiTl12 cuboctahedra, edges with twenty-four equivalent TlLi4Tl8 cuboctahedra, faces with six equivalent LiTl12 cuboctahedra, and faces with twelve equivalent TlLi4Tl8 cuboctahedra. All Li–Tl bond lengths are 3.38 Å. Tl is bonded to four equivalent Li and eight equivalent Tl atoms to form distorted TlLi4Tl8 cuboctahedra that share corners with twelve equivalent TlLi4Tl8 cuboctahedra, edges with eight equivalent LiTl12 cuboctahedra, edges with sixteen equivalent TlLi4Tl8 cuboctahedra, faces with four equivalent LiTl12 cuboctahedra, and faces with fourteen equivalent TlLi4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗