Materials Data on PaBr3O by Materials Project

Abstract

PaOBr3 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two PaOBr3 ribbons oriented in the (0, 1, 0) direction. Pa5+ is bonded to three equivalent O2- and four Br1- atoms to form distorted edge-sharing PaBr4O3 pentagonal bipyramids. There are two shorter (2.20 Å) and one longer (2.34 Å) Pa–O bond lengths. There are two shorter (2.67 Å) and two longer (2.97 Å) Pa–Br bond lengths. O2- is bonded in a distorted trigonal planar geometry to three equivalent Pa5+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Pa5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pa5+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Pa5+ atoms.