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Title: Materials Data on FeCu2H21(O5F4)2 by Materials Project

Abstract

FeCu2H17(OF)8(H2O)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one FeCu2H17(OF)8 framework. In the FeCu2H17(OF)8 framework, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.95–1.97 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Cu–O bond distances ranging from 1.94–2.71 Å. The Cu–F bond length is 2.05 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Cu–O bond distances ranging from 1.95–2.73 Å. The Cu–F bond length is 2.04 Å. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+more » 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.61 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.66 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.15 Å) and one longer (1.16 Å) H–F bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the fourteenth 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 fifteenth 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 sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventeenth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Fe3+ and two H1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Fe3+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-40573
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; FeCu2H21(O5F4)2; Cu-F-Fe-H-O
OSTI Identifier:
1207807
DOI:
10.17188/1207807

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on FeCu2H21(O5F4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207807.
Persson, Kristin, & Project, Materials. Materials Data on FeCu2H21(O5F4)2 by Materials Project. United States. doi:10.17188/1207807.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on FeCu2H21(O5F4)2 by Materials Project". United States. doi:10.17188/1207807. https://www.osti.gov/servlets/purl/1207807. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207807,
title = {Materials Data on FeCu2H21(O5F4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {FeCu2H17(OF)8(H2O)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one FeCu2H17(OF)8 framework. In the FeCu2H17(OF)8 framework, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.95–1.97 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Cu–O bond distances ranging from 1.94–2.71 Å. The Cu–F bond length is 2.05 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Cu–O bond distances ranging from 1.95–2.73 Å. The Cu–F bond length is 2.04 Å. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.61 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.66 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.15 Å) and one longer (1.16 Å) H–F bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the fourteenth 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 fifteenth 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 sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventeenth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Fe3+ and two H1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Fe3+ and two H1+ atoms.},
doi = {10.17188/1207807},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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