Materials Data on Fe7O7F by Materials Project

Abstract

Fe7O7F crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Fe+2.14+ sites. In the first Fe+2.14+ site, Fe+2.14+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.29 Å. In the second Fe+2.14+ site, Fe+2.14+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share corners with eight FeO4F trigonal bipyramids and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. The Fe–F bond length is 1.98 Å. In the third Fe+2.14+ site, Fe+2.14+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.30 Å. In the fourth Fe+2.14+ site, Fe+2.14+ is bonded to four O2- and one F1- atom to form a mixture of edge and corner-sharing FeO4F trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. The Fe–F bond length is 1.97 Å. In the fifth Fe+2.14+ site, Fe+2.14+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with seven FeO5 trigonal bipyramids and edges with six FeO4F trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the sixth Fe+2.14+ site, Fe+2.14+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. In the seventh Fe+2.14+ site, Fe+2.14+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.14+ atoms to form a mixture of edge and corner-sharing OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded to five Fe+2.14+ atoms to form OFe5 trigonal bipyramids that share corners with seven OFe5 trigonal bipyramids, edges with three equivalent OFe5 trigonal bipyramids, and edges with three equivalent OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to five Fe+2.14+ atoms to form OFe5 trigonal bipyramids that share corners with seven OFe5 trigonal bipyramids, edges with three equivalent OFe5 trigonal bipyramids, and edges with three equivalent OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to five Fe+2.14+ atoms to form OFe5 trigonal bipyramids that share corners with seven OFe5 trigonal bipyramids, a cornercorner with one OFe4 trigonal pyramid, and edges with six OFe5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to five Fe+2.14+ atoms to form OFe5 trigonal bipyramids that share corners with seven OFe5 trigonal bipyramids, a cornercorner with one OFe4 trigonal pyramid, and edges with six OFe5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Fe+2.14+ atoms to form OFe4 trigonal pyramids that share a cornercorner with one OFe5 trigonal bipyramid, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe5 trigonal bipyramids. In the seventh O2- site, O2- is bonded to four Fe+2.14+ atoms to form OFe4 trigonal pyramids that share a cornercorner with one OFe5 trigonal bipyramid, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe5 trigonal bipyramids. F1- is bonded in a linear geometry to two Fe+2.14+ atoms.