Materials Data on Na3Sb5F18 by Materials Project

Abstract

Na3Sb5F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.31–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.49 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 2.32–2.88 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.35 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.72 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.21 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.62 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.57 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted tetrahedral geometry to three Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb3+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Sb3+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Sb3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to three Na1+ and one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two Sb3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.