Materials Data on Rb2Ti4H3F21 by Materials Project

Abstract

Rb2Ti4H3F21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.17 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Ti–F bond distances ranging from 1.79–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ti–F bond distances ranging from 1.80–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ti–F bond distances ranging from 1.79–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Ti–F bond distances ranging from 1.80–2.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.56 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (0.96 Å) and one longer (1.59 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.96 Å) and one longer (1.60 Å) H–F bond length. There are twenty-one inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two Rb1+ and one H1+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to three Rb1+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Ti4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Ti4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one Ti4+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Ti4+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Ti4+ atom. In the thirteenth F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one H1+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one Ti4+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Ti4+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Ti4+ atom. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Ti4+ atom.