Materials Data on Rb5GaO4 by Materials Project

Abstract

Rb5GaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–2.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.03 Å. In the fourth Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, an edgeedge with one RbO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.77–2.88 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–2.88 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent RbO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.91–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Ga3+ atom. In the third O2- site, O2- is bonded to five Rb1+ and one Ga3+ atom to form distorted corner-sharing ORb5Ga octahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Ga3+ atom.