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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 TlPO4 by Materials Project

TlPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent TlO6 octahedra. There are two shorter (2.17 Å) and four longer (2.36 Å) Tl–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.54 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tl3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tl3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPO3 by Materials Project

TlPO3 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. 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 2.97–3.18 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.53 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3PO4 by Materials Project

Tl3PO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–2.61 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Tl1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2PO3 by Materials Project

Tl2PO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.61–3.11 Å. P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one P4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPO6 by Materials Project

TlPO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.25–2.36 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Tl and one P atom. In the second O site, O is bonded in a single-bond geometry to one Tl atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Tl and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Tl atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Tl and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Tl and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2PO4 by Materials Project

Tl2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.57–3.13 Å. In the second Tl2+ site, Tl2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.46–3.15 Å. P4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Tl2+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Tl2+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl2+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl2+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPO4 by Materials Project

TlPO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four TlPO4 sheets oriented in the (0, 0, 1) direction. Tl3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.25 Å) Tl–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one P5+ atom.

36 MATERIALS SCIENCE↗