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DOE OSTI2020

Materials Data on NaTlO2 by Materials Project

NaTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TlO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.45 Å) and two longer (2.57 Å) Na–O bond lengths. Tl3+ is bonded to six equivalent O2- atoms to form TlO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.17 Å) and four longer (2.45 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.45 Å) and one longer (2.57 Å) O–Na bond lengths. There are one shorter (2.17 Å) and two longer (2.45 Å) O–Tl bond lengths. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.17 Å) and two longer (2.45 Å) O–Tl bond lengths. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
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Materials Data on La3Tl by Materials Project

La3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Tl atoms to form distorted LaLa8Tl4 cuboctahedra that share corners with twelve equivalent LaLa8Tl4 cuboctahedra, edges with eight equivalent TlLa12 cuboctahedra, edges with sixteen equivalent LaLa8Tl4 cuboctahedra, faces with four equivalent TlLa12 cuboctahedra, and faces with fourteen equivalent LaLa8Tl4 cuboctahedra. All La–La bond lengths are 3.59 Å. All La–Tl bond lengths are 3.59 Å. Tl is bonded to twelve equivalent La atoms to form TlLa12 cuboctahedra that share corners with twelve equivalent TlLa12 cuboctahedra, edges with twenty-four equivalent LaLa8Tl4 cuboctahedra, faces with six equivalent TlLa12 cuboctahedra, and faces with twelve equivalent LaLa8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TlGaTe2 by Materials Project

TlGaTe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.47 Å. All Tl–Te bond lengths are 3.66 Å. Ga3+ is bonded to four equivalent Te2- atoms to form edge-sharing GaTe4 tetrahedra. All Ga–Te bond lengths are 2.69 Å. Te2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc3TlC by Materials Project

Sc3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a linear geometry to four equivalent Tl and two equivalent C atoms. All Sc–Tl bond lengths are 3.22 Å. Both Sc–C bond lengths are 2.28 Å. Tl is bonded to twelve equivalent Sc atoms to form TlSc12 cuboctahedra that share corners with twelve equivalent TlSc12 cuboctahedra, faces with six equivalent TlSc12 cuboctahedra, and faces with eight equivalent CSc6 octahedra. C is bonded to six equivalent Sc atoms to form CSc6 octahedra that share corners with six equivalent CSc6 octahedra and faces with eight equivalent TlSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3TlC by Materials Project

TlCTi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded in a linear geometry to four equivalent Tl and two equivalent C atoms. All Ti–Tl bond lengths are 3.01 Å. Both Ti–C bond lengths are 2.13 Å. Tl is bonded to twelve equivalent Ti atoms to form TlTi12 cuboctahedra that share corners with twelve equivalent TlTi12 cuboctahedra, faces with six equivalent TlTi12 cuboctahedra, and faces with eight equivalent CTi6 octahedra. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent CTi6 octahedra and faces with eight equivalent TlTi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Tl3SbSe3 by Materials Project

Tl3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.24 Å) and three longer (3.66 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.21 Å) and three longer (3.80 Å) Tl–Se bond lengths. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.20 Å) and three longer (3.66 Å) Tl–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.62 Å. Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TmTl by Materials Project

TmTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tm–Tl bond lengths are 3.26 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TlCr5S8 by Materials Project

TlCr5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.39 Å) and two longer (2.41 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.36–2.52 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.53 Å. Tl1+ is bonded in a 12-coordinate geometry to two equivalent Tl1+ and ten S2- atoms. Both Tl–Tl bond lengths are 3.49 Å. There are a spread of Tl–S bond distances ranging from 3.37–3.65 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on EuTl by Materials Project

EuTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Eu–Tl bond lengths are 3.91 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Tl3(PO4)5 by Materials Project

Ti3Tl3(PO4)5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ti–O bond distances ranging from 1.81–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ti–O bond distances ranging from 1.83–2.04 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–3.46 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.20 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–3.41 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+, one Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, two Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+, two Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ti4+, one Tl1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, two Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ and one Tl1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Tl1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Tm2TlHg by Materials Project

Tm2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Tm–Hg bond lengths are 3.22 Å. All Tm–Tl bond lengths are 3.22 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2TlZn by Materials Project

Sm2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All Sm–Zn bond lengths are 3.27 Å. All Sm–Tl bond lengths are 3.27 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Al2Tl3(PO4)3 by Materials Project

Tl3Al2(PO4)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–3.17 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 2.99–3.48 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.17 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–1.92 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–1.92 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO5 trigonal bipyramids. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO5 trigonal bipyramids. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tl1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Tl1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Tl1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Tl1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tl1+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Tl1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaNb4Tl3P2O17 by Materials Project

NaNb4Tl3P2O17 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.53 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are a spread of Nb–O bond distances ranging from 1.89–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Nb–O bond distances ranging from 1.94–2.06 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.44 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–2.97 Å. In the third 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 2.74–3.27 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nb5+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+, two equivalent Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and one Tl1+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+, one Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Tl3Ga9S13O2 by Materials Project

Tl3Ga9S13O2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.40–3.75 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. All Tl–S bond lengths are 3.55 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are three shorter (3.39 Å) and six longer (3.51 Å) Tl–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to three S2- and one O2- atom to form corner-sharing GaS3O tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.37 Å. The Ga–O bond length is 1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to three Tl1+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Tl1+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and three Ga3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal planar geometry to two equivalent Tl1+ and three equivalent Ga3+ atoms. O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TlPO3 by Materials Project

TlPO3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.31 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.18 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlNO3 by Materials Project

TlNO3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.22 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.32 Å. In the third 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 2.94–3.55 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Tl1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3AsS3 by Materials Project

Tl3AsS3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first 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 3.06–3.43 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 3.10–3.74 Å. In the third 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 2.95–3.71 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one As3+ atom. In the second S2- site, S2- is bonded to four Tl1+ and one As3+ atom to form distorted edge-sharing STl4As trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Tl1+ and one As3+ atom.

36 MATERIALS SCIENCE↗