DOE OSTI2020
Rb2Zn2(MoO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 2.88–3.35 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.11 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.53 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two equivalent Zn2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo6+, and one Zn2+ atom.