Materials Data on Na3U6FeF30 by Materials Project

Abstract

Na3U6FeF30 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are three shorter (2.27 Å) and three longer (2.35 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent FeF6 octahedra. There are a spread of Na–F bond distances ranging from 2.63–2.71 Å. There are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.22–2.46 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.23–2.45 Å. In the third U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.22–2.46 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. There are two shorter (2.02 Å) and four longer (2.03 Å) Fe–F bond lengths. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two U4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two U4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two U4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two U4+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two U4+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U4+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U4+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Fe3+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two U4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two U4+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two U4+ atoms.