SEARCH · Engineering Papers
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
PrTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.41 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
PrTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, one W6+, and one Tl1+ atom.
PrTl(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.10–3.46 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.78 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.22 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Pr3+, one Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Pr3+, two equivalent Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P4+ atom.
PrTl(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to four O2- atoms to form distorted PrO4 tetrahedra that share corners with two equivalent WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of Pr–O bond distances ranging from 2.32–2.37 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent PrO4 tetrahedra and an edgeedge with one PrO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.84–2.34 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.33 Å. Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+, one W6+, and two equivalent Tl1+ atoms.
PrTl(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.99 Å. Tl is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (2.69 Å) and one longer (2.70 Å) Tl–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pr, one Tl, and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a water-like geometry to one Pr and one S atom. In the fourth O site, O is bonded in a linear geometry to one Pr and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pr and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Pr and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Pr and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Pr and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Pr, one Tl, and one S atom.
TlPr(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.64 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–3.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations