Materials Data on Rb6Ti2O7 by Materials Project

Abstract

Rb6Ti2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.01 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.14 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.00 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.14 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.92 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.93 Å) Ti–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ti4+ atom.