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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl2O3 by Materials Project

Tl2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Tl–O bond distances ranging from 2.26–2.36 Å. In the second Tl3+ site, Tl3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Tl–O bond lengths are 2.31 Å. O2- is bonded to four Tl3+ atoms to form a mixture of distorted edge and corner-sharing OTl4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2O by Materials Project

Tl2O is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six Tl2O sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Tl–O bond lengths are 2.58 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Tl–O bond lengths are 2.58 Å. O2- is bonded to six Tl1+ atoms to form edge-sharing OTl6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4O3 by Materials Project

Tl4O3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Tl4O3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Tl+1.50+ sites. In the first Tl+1.50+ site, Tl+1.50+ is bonded to six O2- atoms to form edge-sharing TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.26–2.42 Å. In the second Tl+1.50+ site, Tl+1.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.43–3.21 Å. In the third Tl+1.50+ site, Tl+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.56 Å) and one longer (2.58 Å) Tl–O bond lengths. In the fourth Tl+1.50+ site, Tl+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.53 Å) and one longer (2.73 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to six Tl+1.50+ atoms. In the second O2- site, O2- is bonded to five Tl+1.50+ atoms to form OTl5 square pyramids that share a cornercorner with one OTl6 octahedra, edges with two equivalent OTl6 octahedra, and edges with two equivalent OTl5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded to six Tl+1.50+ atoms to form OTl6 octahedra that share a cornercorner with one OTl5 square pyramid, edges with four equivalent OTl6 octahedra, and edges with two equivalent OTl5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2O3 by Materials Project

Tl2O3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tl2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form edge-sharing TlO6 octahedra. There are three shorter (2.21 Å) and three longer (2.55 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.19–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Tl3+ atoms. In the second O2- site, O2- is bonded to six Tl3+ atoms to form edge-sharing OTl6 octahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four equivalent Tl3+ atoms.

36 MATERIALS SCIENCE↗