DOI: 10.17188/1294903
title: Materials Data on Na5Fe11O16 by Materials Project

description: (NaFeO2)2(NaFe3O4)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaFeO2 ribbon oriented in the (-1, 1, 1) direction and one NaFe3O4 sheet oriented in the (0, 1, -1) direction. In the NaFeO2 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.92 Å) Na–O bond length. In the second Na1+ site, Na1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.86 Å) Na–O bond length. There are two inequivalent Fe+2.45+ sites. In the first Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.70 Å) Fe–O bond length. In the second Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.66 Å) and one longer (1.69 Å) Fe–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom. In the NaFe3O4 sheet, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.89 Å) Na–O bond length. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.89 Å) Na–O bond length. In the third Na1+ site, Na1+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.86–2.61 Å. There are nine inequivalent Fe+2.45+ sites. In the first Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.60–2.11 Å. In the second Fe+2.45+ site, Fe+2.45+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.72–2.46 Å. In the third Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (1.66 Å) and one longer (2.56 Å) Fe–O bond lengths. In the fourth Fe+2.45+ site, Fe+2.45+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.76 Å) Fe–O bond length. In the fifth Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Fe–O bond length. In the sixth Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.82 Å) Fe–O bond length. In the seventh Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.77 Å) Fe–O bond length. In the eighth Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.87 Å) Fe–O bond length. In the ninth Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Fe–O bond lengths are 1.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Fe+2.45+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.45+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.45+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and four Fe+2.45+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.45+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Fe+2.45+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.45+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.45+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom.