Materials Data on Rb3GaP6(HO3)6 by Materials Project

Abstract

Rb3GaP6(HO3)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rb1+ is bonded to eight O2- atoms to form RbO8 hexagonal bipyramids that share corners with four equivalent RbO8 hexagonal bipyramids, corners with two equivalent GaO6 octahedra, corners with four equivalent PHO3 tetrahedra, and edges with two equivalent PHO3 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Rb–O bond distances ranging from 3.10–3.45 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent RbO8 hexagonal bipyramids and corners with six equivalent PHO3 tetrahedra. All Ga–O bond lengths are 1.98 Å. P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, a cornercorner with one GaO6 octahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. The P–H bond length is 1.42 Å. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. H is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one P5+ atom.