Materials Data on Na3Sr4Al5F26 by Materials Project

Abstract

Na3Sr4Al5F26 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.83 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.41–2.73 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.88 Å. There are two 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 2.48–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–2.86 Å. There are three 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 28°. There are a spread of Al–F bond distances ranging from 1.82–1.84 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 27°. There are a spread of Al–F bond distances ranging from 1.79–1.87 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 27–28°. There are a spread of Al–F bond distances ranging from 1.79–1.86 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Al3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to two Na1+, one Sr2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Al3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one 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 distorted single-bond geometry to three 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 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Al3+ atom.