Materials Data on Rb2Ta2P7O24 by Materials Project

Abstract

Rb2Ta2P7O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.21 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.17 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.96–1.99 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 equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There is one shorter (1.49 Å) and three longer (1.57 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 two equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three Rb and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the third O site, O is bonded in a linear geometry to one Ta and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the seventh O site, O is bonded in a single-bond geometry to three Rb and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the tenth O site, O is bonded in a linear geometry to one Ta and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom.