Materials Data on Pr4B4O11F2 by Materials Project
Pr4B4O11F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.45–2.85 Å. The Pr–F bond length is 2.53 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.55 Å. There are a spread of Pr–F bond distances ranging from 2.59–2.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.60 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. F1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.