Materials Data on Sr2Fe2H2OF10 by Materials Project

Abstract

Sr2Fe2H2OF10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.54–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.58 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Fe–F bond distances ranging from 1.94–2.04 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Fe–O bond length is 2.01 Å. There are a spread of Fe–F bond distances ranging from 1.92–2.04 Å. H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.64 Å. O2- is bonded in a distorted water-like geometry to one Fe3+ and two equivalent H1+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sr2+, one Fe3+, and one H1+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Sr2+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Fe3+ atom.