Materials Data on Rb3Ti4Tl(PO5)4 by Materials Project

Rb3Ti4Tl(PO5)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.47 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.17 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.18 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Ti–O bond distances ranging from 1.77–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ti–O bond distances ranging from 1.77–2.17 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Ti–O bond distances ranging from 1.81–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ti–O bond distances ranging from 1.81–2.10 Å. Tl1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.49 Å. There are four inequivalent P5+ sites. In the first 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 44–48°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. 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 43–48°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third 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 45–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 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 45–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ti4+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, one Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two Ti4+, and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two Ti4+, and one Tl1+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, one Tl1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, one Tl1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ti4+, one Tl1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, one Tl1+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom.