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Title: Materials Data on Na2FeSn(PO4)3 by Materials Project

Abstract

Na2FeSn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.82 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.06–2.26 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.94–2.74 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.74 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.27 Å) and one longer (2.33 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometrymore » to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.00–2.33 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.70–2.15 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.71–2.45 Å. In the third Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.75–2.13 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.73–2.50 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 1.73–2.52 Å. In the second Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 1.69–2.08 Å. In the third Sn4+ site, Sn4+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 1.75–2.48 Å. In the fourth Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 1.69–2.07 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.79 Å. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–2.05 Å. In the third P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.22–2.09 Å. In the fourth P5+ site, P5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.28–2.06 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.39–2.02 Å. In the sixth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.37–1.81 Å. In the seventh P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.83 Å. In the eighth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.38–2.00 Å. In the ninth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.20–2.10 Å. In the tenth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.26–2.10 Å. In the eleventh P5+ site, P5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.43–2.01 Å. In the twelfth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.80 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sn4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-694930
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; Na2FeSn(PO4)3; Fe-Na-O-P-Sn
OSTI Identifier:
1284729
DOI:
https://doi.org/10.17188/1284729

Citation Formats

The Materials Project. Materials Data on Na2FeSn(PO4)3 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1284729.
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The Materials Project. Materials Data on Na2FeSn(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1284729
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The Materials Project. 2013. "Materials Data on Na2FeSn(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1284729. https://www.osti.gov/servlets/purl/1284729. Pub date:Thu Nov 28 00:00:00 EST 2013
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@article{osti_1284729,
title = {Materials Data on Na2FeSn(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2FeSn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.82 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.06–2.26 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.94–2.74 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.74 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.27 Å) and one longer (2.33 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.00–2.33 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.70–2.15 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.71–2.45 Å. In the third Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.75–2.13 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.73–2.50 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 1.73–2.52 Å. In the second Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 1.69–2.08 Å. In the third Sn4+ site, Sn4+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 1.75–2.48 Å. In the fourth Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 1.69–2.07 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.79 Å. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–2.05 Å. In the third P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.22–2.09 Å. In the fourth P5+ site, P5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.28–2.06 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.39–2.02 Å. In the sixth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.37–1.81 Å. In the seventh P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.83 Å. In the eighth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.38–2.00 Å. In the ninth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.20–2.10 Å. In the tenth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.26–2.10 Å. In the eleventh P5+ site, P5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.43–2.01 Å. In the twelfth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.80 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sn4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom.},
doi = {10.17188/1284729},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Nov 28 00:00:00 EST 2013},
month = {Thu Nov 28 00:00:00 EST 2013}
}
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DOI: https://doi.org/10.17188/1284729
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