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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl2SeO4 by Materials Project

Tl2SeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–3.39 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 2.68–3.24 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Tl1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2(SeO3)3 by Materials Project

Tl2(SeO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Tl2(SeO3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six O2- atoms to form corner-sharing TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.22–2.40 Å. In the second Tl1+ site, Tl1+ is bonded to seven O2- atoms to form distorted TlO7 pentagonal bipyramids that share corners with three equivalent TlO6 octahedra and corners with two equivalent TlO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Tl–O bond distances ranging from 2.23–2.69 Å. There are three inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.77 Å) Se–O bond length. In the second Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the third Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl1+ and one Se+5.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl1+ and one Se+5.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tl1+ and one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Tl1+ and one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Tl1+ and one Se+5.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and one Se+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2SeO4 by Materials Project

Tl2SeO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first 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 2.81–3.13 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 2.71–3.47 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2(SeO4)3 by Materials Project

Tl2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.25–2.30 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.25–2.34 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tl3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗