Materials Data on Na7Fe3O8 by Materials Project

Abstract

Na7Fe3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.88–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.20 Å) and one longer (2.56 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.58 Å) and one longer (2.83 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.90 Å) and one longer (2.69 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one Fe3+ and three O2- atoms. The Na–Fe bond length is 2.42 Å. There are two shorter (2.18 Å) and one longer (2.40 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.59 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.31 Å. In the second Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.59–1.99 Å. In the third Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Fe3+ atom.