DOI: 10.17188/1663964
title: Materials Data on Rb2Ti3(P2O9)2 by Materials Project

description: Rb2Ti3(P2O9)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.58 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.44 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O 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 38°. There are a spread of Ti–O bond distances ranging from 1.77–2.16 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the third Ti site, Ti is bonded to six O 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 38°. There are a spread of Ti–O bond distances ranging from 1.79–2.12 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one Ti, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Rb, one Ti, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Rb, one Ti, and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to three Rb and one P atom. In the eighteenth O site, O is bonded in a single-bond geometry to three Rb and one P atom.