Materials Data on Rb2Mo3(As2O11)2 by Materials Project
Rb2Mo3(As2O11)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.37 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.27 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.23 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Mo, and one As atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one As atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Mo, and one As atom.