Materials Data on Rb2In3F11 by Materials Project

Abstract

Rb2In3F11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.37 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.39 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.04 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share a cornercorner with one InF6 octahedra, corners with two equivalent InF7 pentagonal bipyramids, and edges with two equivalent InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of In–F bond distances ranging from 2.10–2.21 Å. In the second In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra and corners with two InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of In–F bond distances ranging from 2.05–2.18 Å. In the third In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share a cornercorner with one InF6 octahedra, corners with two equivalent InF7 pentagonal bipyramids, and edges with two equivalent InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–F bond distances ranging from 2.09–2.22 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one In3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one In3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Rb1+ and two equivalent In3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent In3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent In3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the twelfth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the thirteenth F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the fourteenth F1- site, F1- is bonded in a linear geometry to two In3+ atoms.