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DOE OSTI2020

Materials Data on Rb2TiO3 by Materials Project

Rb2TiO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 hexagonal pyramids that share corners with four equivalent RbO7 hexagonal pyramids, a cornercorner with one TiO4 tetrahedra, edges with three equivalent RbO7 hexagonal pyramids, and edges with four equivalent TiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.87–3.08 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.41 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one RbO7 hexagonal pyramid, corners with two equivalent TiO4 tetrahedra, and edges with four equivalent RbO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.78–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ti6O13 by Materials Project

Rb2Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.21 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Ti–O bond distances ranging from 1.89–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.82–2.28 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.33 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗