Materials Data on SrAlF5 by Materials Project

Abstract

SrAlF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first 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 2.48–2.90 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 2.49–2.88 Å. In the third 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 2.44–2.74 Å. In the fourth 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 2.49–2.86 Å. There are five 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 30°. There are a spread of Al–F bond distances ranging from 1.80–1.86 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Al–F bond distances ranging from 1.80–1.82 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Al–F bond distances ranging from 1.80–1.88 Å. In the fourth Al3+ site, Al3+ is bonded to six F1- atoms to form edge-sharing AlF6 octahedra. There are a spread of Al–F bond distances ranging from 1.78–1.93 Å. In the fifth Al3+ site, Al3+ is bonded to six F1- atoms to form edge-sharing AlF6 octahedra. There are a spread of Al–F bond distances ranging from 1.78–1.94 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate 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 1-coordinate 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 distorted trigonal planar geometry to one Sr2+ and two Al3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent 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. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Al3+ atoms. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Al3+ atom. In the nineteenth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Al3+ atoms.