Materials Data on Na3Li4Th6F31 by Materials Project

Abstract

Na3Li4Th6F31 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are three shorter (2.30 Å) and three longer (2.32 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.49–2.75 Å. In the third Na1+ site, Na1+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (2.31 Å) and three longer (2.33 Å) Na–F bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.05 Å. In the second Li1+ site, Li1+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (1.98 Å) and three longer (2.08 Å) Li–F bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Th–F bond distances ranging from 2.34–2.60 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.29–2.61 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Th4+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two Th4+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one Th4+ atom.