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DOE OSTI2020

Materials Data on Nd6TlFe13 by Materials Project

Nd6Fe13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Nd–Fe bond distances ranging from 3.04–3.27 Å. The Nd–Tl bond length is 3.40 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Tl atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.34 Å. Both Nd–Tl bond lengths are 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Tl is bonded in a distorted q6 geometry to ten Nd atoms.

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Materials Data on TlB5O12 by Materials Project

TlB5O12 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four TlB5O12 ribbons oriented in the (1, 0, 0) direction. Tl is bonded in a 2-coordinate geometry to three O atoms. There are two shorter (2.06 Å) and one longer (2.54 Å) Tl–O bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.46 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a single-bond geometry to one Tl atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a water-like geometry to one Tl and one B atom. In the ninth O site, O is bonded in a single-bond geometry to one B atom. In the tenth O site, O is bonded in a water-like geometry to one Tl and one B atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one B and one O atom.

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Materials Data on NdHoTl2 by Materials Project

HoNdTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ho–Tl bond lengths are 3.33 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Nd–Tl bond lengths are 3.33 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmMgTl2 by Materials Project

MgPmTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Mg–Tl bond lengths are 3.27 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pm–Tl bond lengths are 3.27 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlRh3 by Materials Project

Rh3Tl is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Rh and four equivalent Tl atoms to form distorted RhTl4Rh8 cuboctahedra that share corners with four equivalent TlRh12 cuboctahedra, corners with fourteen RhTl4Rh8 cuboctahedra, edges with six equivalent TlRh12 cuboctahedra, edges with twelve RhTl4Rh8 cuboctahedra, faces with four equivalent TlRh12 cuboctahedra, and faces with sixteen RhTl4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.75–2.96 Å. There are two shorter (2.85 Å) and two longer (2.86 Å) Rh–Tl bond lengths. In the second Rh site, Rh is bonded to eight equivalent Rh and four equivalent Tl atoms to form distorted RhTl4Rh8 cuboctahedra that share corners with four equivalent TlRh12 cuboctahedra, corners with fourteen RhTl4Rh8 cuboctahedra, edges with six equivalent TlRh12 cuboctahedra, edges with twelve equivalent RhTl4Rh8 cuboctahedra, faces with four equivalent TlRh12 cuboctahedra, and faces with sixteen RhTl4Rh8 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) Rh–Tl bond lengths. Tl is bonded to twelve Rh atoms to form TlRh12 cuboctahedra that share corners with six equivalent TlRh12 cuboctahedra, corners with twelve equivalent RhTl4Rh8 cuboctahedra, edges with eighteen RhTl4Rh8 cuboctahedra, faces with eight equivalent TlRh12 cuboctahedra, and faces with twelve RhTl4Rh8 cuboctahedra.

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Materials Data on CaLaTl2 by Materials Project

CaLaTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaLaTl2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Tl atoms. Both Ca–Tl bond lengths are 3.17 Å. La is bonded in a linear geometry to two equivalent Tl atoms. Both La–Tl bond lengths are 3.14 Å. Tl is bonded in a linear geometry to one Ca and one La atom.

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Materials Data on CaTl2Pb by Materials Project

CaTl2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaTl2Pb ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Tl atoms. Both Ca–Tl bond lengths are 3.32 Å. Tl is bonded in a linear geometry to one Ca and one Pb atom. The Tl–Pb bond length is 2.92 Å. Pb is bonded in a linear geometry to two equivalent Tl atoms.

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Materials Data on Li2YbTl by Materials Project

Li2YbTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Tl atoms. All Li–Yb bond lengths are 3.06 Å. All Li–Tl bond lengths are 3.06 Å. Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Tl atoms. All Yb–Tl bond lengths are 3.53 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTmTl2 by Materials Project

TmYTl2 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 eight equivalent Tl atoms. All Tm–Tl bond lengths are 3.27 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.27 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Y atoms.

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Materials Data on CsTl(SO5)2 by Materials Project

CsTl(SO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.73 Å. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.23–2.33 Å. 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 52–54°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one Tl atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cs, one Tl, and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs, one Tl, and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTl2Pd by Materials Project

LiPdTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 2.97 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pd–Tl bond lengths are 2.97 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmDyTl2 by Materials Project

DyPmTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Dy–Tl bond lengths are 3.33 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pm–Tl bond lengths are 3.33 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Pm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2HgBi by Materials Project

HgTl2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgTl2Bi ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent Tl atoms. Both Hg–Tl bond lengths are 2.98 Å. Tl is bonded in a linear geometry to one Hg and one Bi atom. The Tl–Bi bond length is 2.82 Å. Bi is bonded in a linear geometry to two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TlSn3 by Materials Project

TlSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl is bonded to twelve Sn atoms to form a mixture of distorted corner and face-sharing TlSn12 cuboctahedra. There are six shorter (3.36 Å) and six longer (3.57 Å) Tl–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tl and eight Sn atoms. There are two shorter (3.24 Å) and six longer (3.49 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tl and eight Sn atoms. All Sn–Sn bond lengths are 3.49 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tl and eight Sn atoms. Both Sn–Sn bond lengths are 3.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTl2(PO4)4 by Materials Project

MgTl2(PO4)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgTl2(PO4)4 sheet oriented in the (1, 0, 1) direction. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra. There are four shorter (2.05 Å) and two longer (2.17 Å) Mg–O bond lengths. Tl is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.58–2.70 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Tl and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Tl and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Mg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5BrCl4 by Materials Project

Tl5BrCl4 is Heusler-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.40 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both Tl–Br bond lengths are 3.45 Å. There are two shorter (3.37 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to four equivalent Br1- and four equivalent Cl1- atoms. All Tl–Br bond lengths are 3.41 Å. All Tl–Cl bond lengths are 3.42 Å. Br1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NaLiTl2 by Materials Project

NaLiTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaLiTl2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Tl atoms. Both Na–Tl bond lengths are 3.25 Å. Li is bonded in a linear geometry to two equivalent Tl atoms. Both Li–Tl bond lengths are 2.93 Å. Tl is bonded in a linear geometry to one Na and one Li atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSmTl2 by Materials Project

SmLaTl2 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 eight equivalent Tl atoms. All Sm–Tl bond lengths are 3.41 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.41 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent La atoms.

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