Materials Data on Ti3Tl3(PO4)5 by Materials Project
Ti3Tl3(PO4)5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ti–O bond distances ranging from 1.81–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ti–O bond distances ranging from 1.83–2.04 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–3.46 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.20 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–3.41 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+, one Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, two Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+, two Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ti4+, one Tl1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, two Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ and one Tl1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Tl1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom.