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Title: Materials Data on Fe3H10S2NO14 by Materials Project

Abstract

Fe3H6(SO7)2NH4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three ammonium molecules and three Fe3H6(SO7)2 sheets oriented in the (0, 0, 1) direction. In each Fe3H6(SO7)2 sheet, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share cornersmore » with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-40778
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Fe3H10S2NO14; Fe-H-N-O-S
OSTI Identifier:
1207826
DOI:
https://doi.org/10.17188/1207826

Citation Formats

The Materials Project. Materials Data on Fe3H10S2NO14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207826.
The Materials Project. Materials Data on Fe3H10S2NO14 by Materials Project. United States. doi:https://doi.org/10.17188/1207826
The Materials Project. 2020. "Materials Data on Fe3H10S2NO14 by Materials Project". United States. doi:https://doi.org/10.17188/1207826. https://www.osti.gov/servlets/purl/1207826. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1207826,
title = {Materials Data on Fe3H10S2NO14 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3H6(SO7)2NH4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three ammonium molecules and three Fe3H6(SO7)2 sheets oriented in the (0, 0, 1) direction. In each Fe3H6(SO7)2 sheet, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S2+ atom.},
doi = {10.17188/1207826},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}