Materials Data on Na14Fe2O9 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1731922· OSTI ID:1731922

Na14Fe2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.43 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.43 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with six NaO4 tetrahedra. There are three shorter (2.38 Å) and one longer (2.40 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with six NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.40 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.47 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.46 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.42 Å. In the ninth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.42 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.46 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the twelfth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.43 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.43 Å. In the fourteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with six NaO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.12 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with six NaO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.11 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa6Fe pentagonal bipyramids. In the second O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa6Fe pentagonal bipyramids. 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 in a body-centered cubic geometry to eight Na1+ atoms. In the fifth O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa6Fe pentagonal bipyramids. In the sixth O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa6Fe pentagonal bipyramids. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe2+ atom. In the eighth O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa6Fe pentagonal bipyramids. In the ninth O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa6Fe pentagonal bipyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1731922
• Report Number(s): mp-1176424
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Na-O
Na14Fe2O9
crystal structure