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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb2Tl2O7 by Materials Project

Nb2Tl2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with six equivalent TlO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. All Nb–O bond lengths are 2.02 Å. Tl2+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with six equivalent TlO8 hexagonal bipyramids and edges with six equivalent NbO6 octahedra. There are two shorter (2.33 Å) and six longer (2.78 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Tl2+ atoms. In the second O2- site, O2- is bonded to four equivalent Tl2+ atoms to form corner-sharing OTl4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Tl4O13 by Materials Project

Nb4Tl4O13 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with six equivalent TlO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 38°. All Nb–O bond lengths are 2.02 Å. Tl+1.50+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with three equivalent TlO7 hexagonal pyramids, edges with three equivalent TlO7 hexagonal pyramids, and edges with six equivalent NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.37–2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Tl+1.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Tl+1.50+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Tl+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2TlO7 by Materials Project

(NbO3)2TlO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of two TlO ribbons oriented in the (1, 0, 0) direction and one NbO3 framework. In each TlO ribbon, Tl is bonded in a distorted linear geometry to two equivalent O atoms. Both Tl–O bond lengths are 2.08 Å. O is bonded in a bent 120 degrees geometry to two equivalent Tl atoms. In the NbO3 framework, there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is two shorter (1.97 Å) and four longer (2.02 Å) Nb–O bond length. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Nb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Nb atoms.

36 MATERIALS SCIENCE↗