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Title: Materials Data on FeH12(SO7)2 by Materials Project

Abstract

FeH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the sixth Hmore » site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Fe and two H atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one H and one S atom.« less

Publication Date:
Other Number(s):
mp-770576
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; FeH12(SO7)2; Fe-H-O-S
OSTI Identifier:
1299891
DOI:
10.17188/1299891

Citation Formats

The Materials Project. Materials Data on FeH12(SO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299891.
The Materials Project. Materials Data on FeH12(SO7)2 by Materials Project. United States. doi:10.17188/1299891.
The Materials Project. 2020. "Materials Data on FeH12(SO7)2 by Materials Project". United States. doi:10.17188/1299891. https://www.osti.gov/servlets/purl/1299891. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1299891,
title = {Materials Data on FeH12(SO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the sixth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Fe and two H atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one H and one S atom.},
doi = {10.17188/1299891},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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