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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl2SO4 by Materials Project

Tl2SO4 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 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.26 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 2.91–3.43 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2SO3 by Materials Project

Tl2SO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Tl2SO3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.64–2.86 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.51–2.70 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.55 Å) and two longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and one S4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and one S4+ atom.

36 MATERIALS SCIENCE↗
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 Tl3S2O9 by Materials Project

Tl3S2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Tl–O bond distances ranging from 2.55–2.88 Å. In the second Tl site, Tl is bonded in a single-bond geometry to one O atom. The Tl–O bond length is 2.70 Å. In the third Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Tl–O bond distances ranging from 2.05–2.56 Å. There are two inequivalent S sites. In the first S site, 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 39–42°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, 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 55–57°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are nine 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 two Tl and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to three Tl atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Tl and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Tl and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Tl and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Tl and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Tl and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlSO4 by Materials Project

TlSO4 crystallizes in the trigonal R32 space group. The structure is two-dimensional and consists of three thallium molecules and three Tl(SO4)2 sheets oriented in the (0, 0, 1) direction. In each Tl(SO4)2 sheet, Tl is bonded to six equivalent O atoms to form distorted TlO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra. All Tl–O bond lengths are 2.29 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent TlO6 pentagonal pyramids. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2S2O3 by Materials Project

Tl2S2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Tl2SO3 framework. In the Tl2SO3 framework, there are two inequivalent Tl1+ sites. In the first 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 3.08–3.25 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 2.79–3.42 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 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 four Tl1+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one S2+ atom.

36 MATERIALS SCIENCE↗