Materials Data on SrAlF5 by Materials Project

Abstract

SrAlF5 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.81 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–F bond distances ranging from 1.79–1.83 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–F bond distances ranging from 1.79–1.83 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There is four shorter (1.81 Å) and two longer (1.82 Å) Al–F bond length. In the fourth Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–F bond distances ranging from 1.81–1.88 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Al3+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom.