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Title: Materials Data on Na10Fe4O9 by Materials Project

Abstract

Na10Fe4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve 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 2.34–2.65 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four FeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.32–2.40 Å. In the third 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 2.35–2.83 Å. In the fourth 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 2.39–2.76 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent FeO4 tetrahedra, and edges with threemore » NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.64 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.35 Å. 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 2.54–2.99 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. In the ninth 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 2.26–2.74 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the eleventh 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 2.30–2.51 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with two FeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, edges with two NaO4 tetrahedra, and edges with two FeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. There are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the fourth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the fifth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the sixth Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form distorted ONa6Fe pentagonal bipyramids that share corners with two ONa6Fe pentagonal bipyramids and a cornercorner with one ONa3Fe2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe2+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe2+ atoms. In the eighth O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form distorted corner-sharing ONa6Fe pentagonal bipyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and two Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the eleventh O2- site, O2- is bonded to three Na1+ and two Fe2+ atoms to form distorted corner-sharing ONa3Fe2 trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe2+ atom.« less

Publication Date:
Other Number(s):
mp-37749
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na10Fe4O9; Fe-Na-O
OSTI Identifier:
1207411
DOI:
10.17188/1207411

Citation Formats

The Materials Project. Materials Data on Na10Fe4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207411.
The Materials Project. Materials Data on Na10Fe4O9 by Materials Project. United States. doi:10.17188/1207411.
The Materials Project. 2020. "Materials Data on Na10Fe4O9 by Materials Project". United States. doi:10.17188/1207411. https://www.osti.gov/servlets/purl/1207411. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1207411,
title = {Materials Data on Na10Fe4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Na10Fe4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve 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 2.34–2.65 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four FeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.32–2.40 Å. In the third 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 2.35–2.83 Å. In the fourth 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 2.39–2.76 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent FeO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.64 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.35 Å. 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 2.54–2.99 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. In the ninth 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 2.26–2.74 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the eleventh 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 2.30–2.51 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with two FeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, edges with two NaO4 tetrahedra, and edges with two FeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. There are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the fourth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the fifth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the sixth Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form distorted ONa6Fe pentagonal bipyramids that share corners with two ONa6Fe pentagonal bipyramids and a cornercorner with one ONa3Fe2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe2+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe2+ atoms. In the eighth O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form distorted corner-sharing ONa6Fe pentagonal bipyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and two Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the eleventh O2- site, O2- is bonded to three Na1+ and two Fe2+ atoms to form distorted corner-sharing ONa3Fe2 trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe2+ atom.},
doi = {10.17188/1207411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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