Materials Data on NaSrAlF6 by Materials Project

Abstract

NaSrAlF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two 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 2.25–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.25–2.56 Å. 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 2.49–2.74 Å. In the second 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 2.49–2.84 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Na1+, one Sr2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Sr2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Sr2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Sr2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Sr2+, and one Al3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, 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.