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Title: Materials Data on Na2Fe2C4SO16 by Materials Project

Abstract

Na2Fe2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.49 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.48 Å. In the third Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å.more » In the third Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the fourth Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one C atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Na and one S atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Na and one S atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one S atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one S atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1176545
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; Na2Fe2C4SO16; C-Fe-Na-O-S
OSTI Identifier:
1722254
DOI:
https://doi.org/10.17188/1722254

Citation Formats

The Materials Project. Materials Data on Na2Fe2C4SO16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722254.
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The Materials Project. Materials Data on Na2Fe2C4SO16 by Materials Project. United States. doi:https://doi.org/10.17188/1722254
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The Materials Project. 2020. "Materials Data on Na2Fe2C4SO16 by Materials Project". United States. doi:https://doi.org/10.17188/1722254. https://www.osti.gov/servlets/purl/1722254. Pub date:Thu Jun 04 00:00:00 EDT 2020
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@article{osti_1722254,
title = {Materials Data on Na2Fe2C4SO16 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Fe2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.49 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.48 Å. In the third Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the third Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the fourth Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one C atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Na and one S atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Na and one S atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one S atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one S atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom.},
doi = {10.17188/1722254},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1722254
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