Materials Data on Pr4AsBrO8 by Materials Project

Abstract

Pr4AsO8Br crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Pr–O bond distances ranging from 2.34–2.63 Å. The Pr–Br bond length is 3.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Pr–O bond distances ranging from 2.35–2.59 Å. The Pr–Br bond length is 3.43 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one As5+ atom. In the fifth O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.