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Title: Materials Data on Na2FeH8(SO6)2 by Materials Project

Abstract

Na2FeH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Na–O bond distances ranging from 2.40–2.63 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Fe–O bond distances ranging from 2.12–2.21 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å.more » In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Fe2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Fe2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1196027
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; Na2FeH8(SO6)2; Fe-H-Na-O-S
OSTI Identifier:
1743844
DOI:
https://doi.org/10.17188/1743844

Citation Formats

The Materials Project. Materials Data on Na2FeH8(SO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743844.
The Materials Project. Materials Data on Na2FeH8(SO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1743844
The Materials Project. 2020. "Materials Data on Na2FeH8(SO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1743844. https://www.osti.gov/servlets/purl/1743844. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1743844,
title = {Materials Data on Na2FeH8(SO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2FeH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Na–O bond distances ranging from 2.40–2.63 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Fe–O bond distances ranging from 2.12–2.21 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Fe2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Fe2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom.},
doi = {10.17188/1743844},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}