Materials Data on RbTaTiO5 by Materials Project
RbTiTaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.20 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.35 Å. Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ta–O bond distances ranging from 1.81–2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OTaTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Ta5+ atom.