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Title: Materials Data on Fe4H14O13 by Materials Project

Abstract

Fe3(OH)8Fe(OH)2H2O2H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one iron dihydroxide molecule, one water molecule, two water molecules, and one Fe3(OH)8 framework. In the Fe3(OH)8 framework, there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to two equivalent H1+ and four O2- atoms. Both Fe–H bond lengths are 2.16 Å. There are two shorter (2.08 Å) and two longer (2.21 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to four H1+ and two equivalent O2- atoms to form corner-sharing FeH4O2 octahedra. All Fe–H bond lengths are 1.85 Å. Both Fe–O bond lengths are 2.15 Å. In the third Fe3+ site, Fe3+ is bonded to four H1+ and four O2- atoms to form distorted corner-sharing FeH4O4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.02 Å) and two longer (2.16 Å) Fe–H bond lengths. There are two shorter (2.17 Å) and two longer (2.20 Å) Fe–O bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to one Fe3+ and two O2- atoms. There is onemore » shorter (1.44 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two Fe3+ and one O2- atom. The H–O bond length is 0.77 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Fe3+ and one O2- atom. The H–O bond length is 1.05 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Fe3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-626827
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; Fe4H14O13; Fe-H-O
OSTI Identifier:
1278812
DOI:
10.17188/1278812

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe4H14O13 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1278812.
Persson, Kristin, & Project, Materials. Materials Data on Fe4H14O13 by Materials Project. United States. doi:10.17188/1278812.
Persson, Kristin, and Project, Materials. 2013. "Materials Data on Fe4H14O13 by Materials Project". United States. doi:10.17188/1278812. https://www.osti.gov/servlets/purl/1278812. Pub date:Mon Jun 17 00:00:00 EDT 2013
@article{osti_1278812,
title = {Materials Data on Fe4H14O13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe3(OH)8Fe(OH)2H2O2H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one iron dihydroxide molecule, one water molecule, two water molecules, and one Fe3(OH)8 framework. In the Fe3(OH)8 framework, there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to two equivalent H1+ and four O2- atoms. Both Fe–H bond lengths are 2.16 Å. There are two shorter (2.08 Å) and two longer (2.21 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to four H1+ and two equivalent O2- atoms to form corner-sharing FeH4O2 octahedra. All Fe–H bond lengths are 1.85 Å. Both Fe–O bond lengths are 2.15 Å. In the third Fe3+ site, Fe3+ is bonded to four H1+ and four O2- atoms to form distorted corner-sharing FeH4O4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.02 Å) and two longer (2.16 Å) Fe–H bond lengths. There are two shorter (2.17 Å) and two longer (2.20 Å) Fe–O bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to one Fe3+ and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two Fe3+ and one O2- atom. The H–O bond length is 0.77 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Fe3+ and one O2- atom. The H–O bond length is 1.05 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Fe3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom.},
doi = {10.17188/1278812},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {6}
}

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