Materials Data on Rb3Nb by Materials Project

Abstract

Rb3Nb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to four equivalent Rb and four equivalent Nb atoms. All Rb–Rb bond lengths are 4.23 Å. All Rb–Nb bond lengths are 4.23 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Nb atoms to form RbRb8Nb4 cuboctahedra that share corners with four equivalent RbRb8Nb4 cuboctahedra, corners with eight equivalent NbRb12 cuboctahedra, edges with eight equivalent RbRb8Nb4 cuboctahedra, faces with four equivalent RbRb8Nb4 cuboctahedra, and faces with six equivalent NbRb12 cuboctahedra. All Rb–Nb bond lengths are 4.44 Å. Nb is bonded to twelve Rb atoms to form NbRb12 cuboctahedra that share corners with four equivalent NbRb12 cuboctahedra, corners with eight equivalent RbRb8Nb4 cuboctahedra, edges with eight equivalent NbRb12 cuboctahedra, faces with four equivalent NbRb12 cuboctahedra, and faces with six equivalent RbRb8Nb4 cuboctahedra.