Materials Data on Rb2Zn3GeAs4 by Materials Project

Abstract

Rb2Zn3GeAs4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. There are a spread of Rb–As bond distances ranging from 3.63–3.71 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent GeAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Zn–As bond lengths are 2.63 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent GeAs4 tetrahedra. All Zn–As bond lengths are 2.59 Å. In the third Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent GeAs4 tetrahedra. All Zn–As bond lengths are 2.58 Å. Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Ge–As bond lengths are 2.54 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Rb1+, three Zn2+, and one Ge4+ atom.