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Title: Materials Data on Na2TiFe(PO4)3 by Materials Project

Abstract

Na2FeTi(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 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.06–2.84 Å. In the second 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 2.10–2.79 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.06–2.98 Å. In the fourth 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 1.90–2.59 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.02–2.68 Å. In the sixth 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 1.98–2.82 Å. In the seventh Na1+ site, Na1+ is bonded in a 2-coordinate geometry to twomore » O2- atoms. There are one shorter (2.05 Å) and one longer (2.35 Å) Na–O bond lengths. 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 1.84–2.32 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.65–2.46 Å. In the second Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.69–2.40 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.69–2.37 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.61–2.43 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 1.70–2.11 Å. In the second 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 1.67–2.47 Å. In the third 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 1.67–2.43 Å. In the fourth 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 1.68–2.07 Å. There are twelve inequivalent P5+ sites. In the first 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 1.25–2.06 Å. In the second 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 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 1.40–1.79 Å. In the fourth 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 1.41–1.82 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 1.41–2.02 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 1.23–2.10 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 1.26–2.10 Å. In the eighth 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 1.39–2.01 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 1.45–1.82 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 1.37–1.79 Å. In the eleventh 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 1.37–2.02 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 1.25–2.06 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Na1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Fe3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Fe3+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1173765
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; Na2TiFe(PO4)3; Fe-Na-O-P-Ti
OSTI Identifier:
1676868
DOI:
https://doi.org/10.17188/1676868

Citation Formats

The Materials Project. Materials Data on Na2TiFe(PO4)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676868.
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The Materials Project. Materials Data on Na2TiFe(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1676868
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The Materials Project. 2019. "Materials Data on Na2TiFe(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1676868. https://www.osti.gov/servlets/purl/1676868. Pub date:Fri Jan 11 00:00:00 EST 2019
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@article{osti_1676868,
title = {Materials Data on Na2TiFe(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2FeTi(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 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.06–2.84 Å. In the second 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 2.10–2.79 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.06–2.98 Å. In the fourth 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 1.90–2.59 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.02–2.68 Å. In the sixth 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 1.98–2.82 Å. In the seventh Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.35 Å) Na–O bond lengths. 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 1.84–2.32 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.65–2.46 Å. In the second Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.69–2.40 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.69–2.37 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.61–2.43 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 1.70–2.11 Å. In the second 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 1.67–2.47 Å. In the third 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 1.67–2.43 Å. In the fourth 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 1.68–2.07 Å. There are twelve inequivalent P5+ sites. In the first 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 1.25–2.06 Å. In the second 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 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 1.40–1.79 Å. In the fourth 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 1.41–1.82 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 1.41–2.02 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 1.23–2.10 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 1.26–2.10 Å. In the eighth 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 1.39–2.01 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 1.45–1.82 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 1.37–1.79 Å. In the eleventh 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 1.37–2.02 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 1.25–2.06 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Na1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Fe3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Fe3+, and one P5+ atom.},
doi = {10.17188/1676868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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DOI: https://doi.org/10.17188/1676868
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