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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl3(SO4)2 by Materials Project

Tl3(SO4)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Tl3(SO4)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form distorted TlO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.64–2.72 Å. In the second Tl site, Tl is bonded in a single-bond geometry to one O atom. The Tl–O bond length is 2.61 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There is one shorter (1.47 Å) and three longer (1.51 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Tl and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Tl and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Tl and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTl(SO4)2 by Materials Project

RbTl(SO4)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with six equivalent TlO6 pentagonal pyramids, edges with six equivalent RbO12 cuboctahedra, and edges with six equivalent SO4 tetrahedra. There are six shorter (3.06 Å) and six longer (3.48 Å) Rb–O bond lengths. Tl3+ is bonded to six equivalent O2- atoms to form distorted TlO6 pentagonal pyramids that share corners with six equivalent RbO12 cuboctahedra and corners with six equivalent SO4 tetrahedra. All Tl–O bond lengths are 2.29 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent TlO6 pentagonal pyramids and edges with three equivalent RbO12 cuboctahedra. There is one shorter (1.46 Å) and three longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Tl3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Co2(SO4)3 by Materials Project

Co2Tl2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Co–O bond lengths. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.15 Å) Co–O bond lengths. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Tl–O bond lengths are 2.90 Å. In the second Tl3+ site, Tl3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Tl–O bond lengths are 2.94 Å. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+, one Tl3+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Co4+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, one Tl3+, and one S+3.33+ atom.

36 MATERIALS SCIENCE↗