Materials Data on PrB2HF10 by Materials Project
PrB2HF10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.27–2.60 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.41 Å) and two longer (1.42 Å) B–F bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.37–1.44 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.46 Å) H–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Pr3+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Pr3+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Pr3+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Pr3+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Pr3+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Pr3+ atoms.