Materials Data on Rb2TiCr2(MoO4)6 by Materials Project

Abstract

Rb2TiCr2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.29–3.44 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MoO4 tetrahedra. There is two shorter (1.93 Å) and four longer (1.97 Å) Ti–O bond length. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–40°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.01 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Mo6+, and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Mo6+, and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one Mo6+ atom.