Materials Data on RbMo3(PO7)2 by Materials Project
RbMo3(PO7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.51 Å. There are three inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three PO4 tetrahedra and a cornercorner with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.71–2.34 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.73–2.05 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mo+5.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo+5.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two Mo+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Mo+5.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Mo+5.67+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.67+, and one P5+ atom.