Materials Data on Pr3NF6 by Materials Project
Pr3NF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six F1- atoms. There are one shorter (2.43 Å) and one longer (2.51 Å) Pr–N bond lengths. There are a spread of Pr–F bond distances ranging from 2.47–2.75 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to one N3- and seven F1- atoms. The Pr–N bond length is 2.34 Å. There are a spread of Pr–F bond distances ranging from 2.39–2.60 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to one N3- and seven F1- atoms. The Pr–N bond length is 2.37 Å. There are a spread of Pr–F bond distances ranging from 2.37–2.63 Å. N3- is bonded in a 4-coordinate geometry to four Pr3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pr3+ atoms to form distorted corner-sharing FPr4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Pr3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms.