Materials Data on Rb5(PO4)4 by Materials Project

Abstract

Rb5(PO4)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.33 Å. In the second Rb site, Rb is bonded to seven O atoms to form distorted RbO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.92–3.30 Å. In the third 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 2.95–3.34 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.46 Å. In the fifth Rb site, Rb is bonded to six O atoms to form distorted RbO6 pentagonal pyramids that share corners with two equivalent RbO6 pentagonal pyramids and corners with six PO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.85–3.30 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 RbO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent RbO7 pentagonal bipyramids and an edgeedge with one RbO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent RbO7 pentagonal bipyramids and corners with two equivalent RbO6 pentagonal pyramids. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid and a cornercorner with one RbO6 pentagonal pyramid. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Rb and one P atom. In the second O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Rb and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Rb and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Rb and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to four Rb and one P atom.