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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2Tl2O5 by Materials Project

Tl2Ba2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.17 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra and corners with two equivalent TlO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Tl–O bond distances ranging from 2.11–2.48 Å. In the second Tl3+ site, Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with two equivalent TlO6 octahedra and corners with two equivalent TlO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Tl–O bond distances ranging from 2.14–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Tl3+ atoms to form distorted corner-sharing OBa2Tl2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Tl3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTl2O4 by Materials Project

Tl2BaO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.92 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Tl–O bond distances ranging from 2.30–2.38 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Tl–O bond distances ranging from 2.23–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three Tl3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Tl3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Tl3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Tl3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing OBa2Tl3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTl2O4 by Materials Project

Tl2BaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Ba–O bond lengths are 2.62 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of face and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Tl–O bond distances ranging from 2.21–2.45 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–O bond distances ranging from 2.23–2.43 Å. In the third Tl3+ site, Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.19–2.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tl3+ atoms to form distorted OTl4 trigonal pyramids that share corners with four equivalent OBaTl3 tetrahedra and edges with two equivalent OTl4 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tl3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Tl3+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and three Tl3+ atoms to form distorted corner-sharing OBaTl3 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and three Tl3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Tl3+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTlO3 by Materials Project

BaTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent TlO6 octahedra. All Ba–O bond lengths are 3.08 Å. Tl is bonded to six equivalent O atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–O bond lengths are 2.18 Å. O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗