Materials Data on Rb3Ga2(Se2O7)2 by Materials Project

Abstract

Rb3Ga2(Se2O7)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two 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 2.88–3.48 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are two shorter (2.74 Å) and four longer (3.43 Å) Rb–O bond lengths. Ga+2.50+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–O bond distances ranging from 1.93–2.07 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.75 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.74 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ga+2.50+, and one Se5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Ga+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ga+2.50+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and one Se5+ atom.