Materials Data on Rb3NbO8 by Materials Project

Abstract

Rb3NbO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight O atoms to form RbO8 hexagonal bipyramids that share corners with four equivalent NbO8 hexagonal bipyramids, corners with four equivalent ORb3NbO trigonal bipyramids, and edges with two equivalent NbO8 hexagonal bipyramids. There are four shorter (2.97 Å) and four longer (3.01 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.42 Å. Nb is bonded to eight O atoms to form distorted NbO8 hexagonal bipyramids that share corners with four equivalent RbO8 hexagonal bipyramids, corners with four equivalent ORb3NbO trigonal bipyramids, and edges with two equivalent RbO8 hexagonal bipyramids. There are four shorter (2.04 Å) and four longer (2.09 Å) Nb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three Rb, one Nb, and one O atom to form distorted ORb3NbO trigonal bipyramids that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one NbO8 hexagonal bipyramid, corners with ten equivalent ORb3NbO trigonal bipyramids, and an edgeedge with one ORb3NbO trigonal bipyramid. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 1-coordinate geometry to five Rb, one Nb, and one O atom.