Materials Data on Ba3La5Tl2(Cu2O9)2 by Materials Project

Abstract

Ba3La5Tl2(Cu2O9)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.88 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.98 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.77 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.77 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.80 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.78 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.93–2.47 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.47 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.91–2.66 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.93–2.68 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 two CuO6 octahedra, corners with four equivalent TlO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Tl–O bond distances ranging from 2.10–2.73 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two CuO6 octahedra, corners with four equivalent TlO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Tl–O bond distances ranging from 2.10–2.73 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, one Cu+2.25+, and one Tl3+ atom to form distorted OBa2La2TlCu octahedra that share corners with five OLa5Cu octahedra and edges with four OBaLaTl4 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Cu+2.25+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Cu+2.25+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Cu+2.25+, and one Tl3+ atom. In the fifth O2- site, O2- is bonded to five La3+ and one Cu+2.25+ atom to form a mixture of distorted edge and corner-sharing OLa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the sixth O2- site, O2- is bonded to five La3+ and one Cu+2.25+ atom to form a mixture of distorted edge and corner-sharing OLa5Cu octahedra. The corner-sharing octahedral tilt angles are 23°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.25+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.25+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two Cu+2.25+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Cu+2.25+ atoms. In the eleventh O2- site, O2- is bonded to one Ba2+, one La3+, and four Tl3+ atoms to form distorted OBaLaTl4 octahedra that share corners with four equivalent OBaLaTl4 octahedra and edges with six OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 13°. In the twelfth O2- site, O2- is bonded to two Ba2+ and four Tl3+ atoms to form OBa2Tl4 octahedra that share corners with four equivalent OBa2Tl4 octahedra and edges with six OBaLaTl4 octahedra. The corner-sharing octahedral tilt angles are 2°.