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AuTl2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Au is bonded to two equivalent Au and four equivalent Tl atoms to form distorted corner-sharing AuTl4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. Both Au–Au bond lengths are 2.75 Å. All Au–Tl bond lengths are 2.97 Å. Tl is bonded in a distorted bent 150 degrees geometry to two equivalent Au atoms.
Sr2Tl2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three TlO6 octahedra, corners with four equivalent SrO7 pentagonal bipyramids, an edgeedge with one SrO6 octahedra, edges with six TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of Sr–O bond distances ranging from 2.41–2.61 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SrO6 octahedra, corners with five TlO6 octahedra, edges with two equivalent SrO6 octahedra, edges with four TlO6 octahedra, and faces with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–73°. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with two equivalent TlO6 octahedra, corners with three equivalent SrO7 pentagonal bipyramids, edges with three equivalent SrO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Tl–O bond distances ranging from 2.10–2.56 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with four equivalent SrO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Tl–O bond distances ranging from 2.15–2.52 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent SrO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with six TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Tl–O bond distances ranging from 2.19–2.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Tl3+ atoms. In the second O2- site, O2- is bonded to three Sr2+ and one Tl3+ atom to form distorted OSr3Tl tetrahedra that share a cornercorner with one OSr3Tl3 octahedra, corners with three equivalent OSrTl4 square pyramids, corners with two equivalent OSr3Tl tetrahedra, and edges with two equivalent OSr3Tl3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to three Sr2+ and three Tl3+ atoms to form OSr3Tl3 octahedra that share corners with two equivalent OSr3Tl3 octahedra, a cornercorner with one OSr3Tl tetrahedra, an edgeedge with one OSr3Tl3 octahedra, edges with four equivalent OSrTl4 square pyramids, and edges with two equivalent OSr3Tl tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Tl3+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+ and four Tl3+ atoms to form OSrTl4 square pyramids that share corners with two equivalent OSrTl4 square pyramids, corners with three equivalent OSr3Tl tetrahedra, edges with four equivalent OSr3Tl3 octahedra, and an edgeedge with one OSrTl4 square pyramid.
Tl2BaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Ba–O bond lengths are 2.62 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of face and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Tl–O bond distances ranging from 2.21–2.45 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–O bond distances ranging from 2.23–2.43 Å. In the third Tl3+ site, Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.19–2.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tl3+ atoms to form distorted OTl4 trigonal pyramids that share corners with four equivalent OBaTl3 tetrahedra and edges with two equivalent OTl4 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tl3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Tl3+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and three Tl3+ atoms to form distorted corner-sharing OBaTl3 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and three Tl3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Tl3+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four Tl3+ atoms.
Tl3SbS4 crystallizes in the triclinic P-1 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 S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.67 Å. In the second 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 3.15–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.46 Å. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.36–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tl1+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one Sb5+ atom.
MgPr2Tl 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 Pr atoms. All Mg–Pr bond lengths are 3.40 Å. Pr is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Pr–Tl bond lengths are 3.40 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
Pr2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Pr–Cd bond lengths are 3.40 Å. All Pr–Tl bond lengths are 3.40 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
Ca2TlPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent Pb atoms. All Ca–Tl bond lengths are 3.40 Å. All Ca–Pb bond lengths are 3.40 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
Er2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Er–Cd bond lengths are 3.24 Å. All Er–Tl bond lengths are 3.24 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
Ca2MgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Ca–Mg bond lengths are 3.38 Å. All Ca–Tl bond lengths are 3.38 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
Sc2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Sc–Cd bond lengths are 3.09 Å. All Sc–Tl bond lengths are 3.09 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
Ho2AgTl 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 four equivalent Ag and four equivalent Tl atoms. All Ho–Ag bond lengths are 3.21 Å. All Ho–Tl bond lengths are 3.21 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
Ho2CdTl 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 four equivalent Cd and four equivalent Tl atoms. All Ho–Cd bond lengths are 3.25 Å. All Ho–Tl bond lengths are 3.25 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
Sc2AgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Tl atoms. All Sc–Ag bond lengths are 3.05 Å. All Sc–Tl bond lengths are 3.05 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
Sr2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Sr–Cd bond lengths are 3.54 Å. All Sr–Tl bond lengths are 3.54 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
LiSr2Tl 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 Sr atoms. All Li–Sr bond lengths are 3.56 Å. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Sr–Tl bond lengths are 3.56 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
PaAu2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pa–Au bond lengths are 3.08 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Tl atoms. All Au–Tl bond lengths are 3.08 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
PmAu2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pm–Au bond lengths are 3.12 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Tl atoms. All Au–Tl bond lengths are 3.12 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
PmAg2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Pm–Ag bond lengths are 3.11 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Tl atoms. All Ag–Tl bond lengths are 3.11 Å. Tl is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms.