U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgFe4(S3O23)2 by Materials Project
Abstract
MgO10(Fe2S3O16)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two oxygen molecules; one MgO10 cluster; and two Fe2S3O16 ribbons oriented in the (1, 1, 0) direction. In the MgO10 cluster, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In each Fe2S3O16 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–Omore »
- Publication Date:
- Other Number(s):
- mp-1182623
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Fe-Mg-O-S; MgFe4(S3O23)2; crystal structure
- OSTI Identifier:
- 1743375
- DOI:
- https://doi.org/10.17188/1743375
Citation Formats
Materials Data on MgFe4(S3O23)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1743375.
Materials Data on MgFe4(S3O23)2 by Materials Project. United States. doi:https://doi.org/10.17188/1743375
2020.
"Materials Data on MgFe4(S3O23)2 by Materials Project". United States. doi:https://doi.org/10.17188/1743375. https://www.osti.gov/servlets/purl/1743375. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1743375,
title = {Materials Data on MgFe4(S3O23)2 by Materials Project},
abstractNote = {MgO10(Fe2S3O16)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two oxygen molecules; one MgO10 cluster; and two Fe2S3O16 ribbons oriented in the (1, 1, 0) direction. In the MgO10 cluster, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In each Fe2S3O16 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.07 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.07 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.31 Å. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.30 Å. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom.},
doi = {10.17188/1743375},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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