DOE OSTI2020
Rb2Mo2P2O11 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.44 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.45 Å. In the third Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with two MoO6 octahedra, corners with two PO4 tetrahedra, and edges with four MoO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Rb–O bond distances ranging from 2.81–2.97 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.24 Å. There are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.74–2.24 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.74–2.24 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.75–2.15 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.75–2.15 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo5+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Mo5+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Mo5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Mo5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Mo5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Mo5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo5+ atom.