Materials Data on Rb2FeH2Br5O by Materials Project
Rb2FeH2OBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.06 Å. Fe3+ is bonded in an octahedral geometry to one O2- and five Br1- atoms. The Fe–O bond length is 2.14 Å. There are a spread of Fe–Br bond distances ranging from 2.54–2.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent H1+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and one Fe3+ atom to form distorted corner-sharing BrRb4Fe square pyramids. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Fe3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Fe3+ atom.