Materials Data on EuAlF5 by Materials Project

Abstract

EuAlF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Eu–F bond distances ranging from 2.50–2.93 Å. In the second Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Eu–F bond distances ranging from 2.50–2.90 Å. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Eu–F bond distances ranging from 2.45–2.75 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Eu–F bond distances ranging from 2.50–2.88 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 2–31°. There is two shorter (1.80 Å) and four longer (1.82 Å) Al–F bond length. 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 31°. There are a spread of Al–F bond distances ranging from 1.80–1.87 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 1.79–1.93 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Eu2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Eu2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Eu2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Eu2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two Eu2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Eu2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Eu2+ and two Al3+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Eu2+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Eu2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Eu2+ and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Eu2+ and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two Eu2+ and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Eu2+ and one Al3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Eu2+ and one Al3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Eu2+ and two Al3+ atoms. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Eu2+ and one Al3+ atom. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to two Eu2+ and one Al3+ atom. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Eu2+ 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 Eu2+ and two Al3+ atoms.