Materials Data on U3NF13 by Materials Project

U3NF13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.22–2.41 Å. In the second U+5.33+ site, U+5.33+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.18–2.49 Å. N3- is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of N–F bond distances ranging from 2.73–3.02 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent U+5.33+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent U+5.33+ and one N3- atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent U+5.33+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two U+5.33+ and one N3- atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two U+5.33+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two U+5.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent U+5.33+ and two equivalent N3- atoms. In the eighth F1- site, F1- is bonded in a distorted linear geometry to two equivalent U+5.33+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three U+5.33+ atoms.