Materials Data on Rb2Fe5F17 by Materials Project

Abstract

Rb2Fe5F17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.11 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 2.69–3.52 Å. In the third 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 2.78–2.91 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Fe–F bond distances ranging from 2.09–2.52 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share a cornercorner with one FeF5 square pyramid, a cornercorner with one FeF5 trigonal bipyramid, and an edgeedge with one FeF7 pentagonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.84–2.12 Å. In the third Fe3+ site, Fe3+ is bonded to seven F1- atoms to form distorted FeF7 pentagonal bipyramids that share a cornercorner with one FeF5 trigonal bipyramid, edges with two FeF6 octahedra, and an edgeedge with one FeF7 pentagonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.95–2.23 Å. In the fourth Fe3+ site, Fe3+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share a cornercorner with one FeF6 octahedra, a cornercorner with one FeF7 pentagonal bipyramid, and a cornercorner with one FeF5 square pyramid. The corner-sharing octahedral tilt angles are 18°. There are a spread of Fe–F bond distances ranging from 1.80–1.98 Å. In the fifth Fe3+ site, Fe3+ is bonded to five F1- atoms to form distorted FeF5 square pyramids that share corners with two FeF6 octahedra and a cornercorner with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Fe–F bond distances ranging from 1.82–2.00 Å. In the sixth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF5 square pyramids and edges with two equivalent FeF7 pentagonal bipyramids. There is four shorter (1.96 Å) and two longer (1.99 Å) Fe–F bond length. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and one F1- atom. The F–F bond length is 2.05 Å. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two Fe3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two Fe3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two Fe3+ atoms. In the tenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Fe3+ atom. In the thirteenth F1- site, F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the fifteenth F1- site, F1- is bonded in a linear geometry to two Fe3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted water-like geometry to one Rb1+ and two Fe3+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.