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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Na4FeO3 by Materials Project

Na4FeO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.23 Å) and two longer (2.31 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.66 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.44 Å. Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe2+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Fe2+ atom to form corner-sharing ONa5Fe octahedra. The corner-sharing octahedral tilt angles are 62°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Na4FeO3 by Materials Project

Na4FeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.34 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.36–2.42 Å. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.36 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.82 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. 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 2.31–2.91 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.97 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.94 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe2+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Fe2+ atom to form a mixture of edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 48–64°. In the fifth O2- site, O2- is bonded to five Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 51–64°. In the sixth O2- site, O2- is bonded to five Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 48–52°.

36 MATERIALS SCIENCE↗