Materials Data on CsNa5(FeO3)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754066· OSTI ID:1754066

CsNa5(FeO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.14 Å. There are seven inequivalent Na1+ sites. In the first 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 2.40–2.68 Å. In the second 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 2.35–2.67 Å. In the third 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 2.33–2.75 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two FeO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and edges with two FeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.61 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 2.35–2.96 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four FeO4 tetrahedra and edges with two equivalent NaO5 trigonal bipyramids. There are two shorter (2.35 Å) and two longer (2.38 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.77 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with two FeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with two FeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Fe3+ atoms to form ONa4Fe2 octahedra that share corners with three equivalent ONa4Fe2 octahedra and edges with two equivalent OCsNa3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Fe3+ atoms to form ONa4Fe2 octahedra that share corners with three equivalent ONa4Fe2 octahedra and edges with two equivalent OCsNa3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. In the third O2- site, O2- is bonded to one Cs1+, three Na1+, and two Fe3+ atoms to form distorted edge-sharing OCsNa3Fe2 octahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, four Na1+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Cs1+, four Na1+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Cs1+, four Na1+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe3+ atom.

• 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: 1754066
• Report Number(s): mp-1226173
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-Fe-Na-O
CsNa5(FeO3)2
crystal structure