Materials Data on TiTlAsO5 by Materials Project

Abstract

TiTlAsO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Ti–O bond distances ranging from 1.80–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Ti–O bond distances ranging from 1.76–2.21 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.70–3.24 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.20 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, two Tl1+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Tl1+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, two Tl1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, one Tl1+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Tl1+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Tl1+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, two Tl1+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two Tl1+ atoms.