Title: Materials Data on Na2FePCO7 by Materials Project

Abstract

Na2FeCPO7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Na2FeCPO7 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one C4+ and three O2- atoms. The Na–C bond length is 1.69 Å. There are a spread of Na–O bond distances ranging from 2.34–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one C4+ and three O2- atoms. The Na–C bond length is 1.70 Å. There are a spread of Na–O bond distances ranging from 2.33–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one P5+ and four O2- atoms. The Na–P bond length is 2.18 Å. There are a spread of Na–O bond distances ranging from 2.16–3.04 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one P5+ and four O2- atoms. The Na–P bond length is 2.20 Å. There are a spread of Na–O bond distances ranging from 2.10–3.11 Å. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one P5+ andmore » three O2- atoms. The Na–P bond length is 2.22 Å. There are a spread of Na–O bond distances ranging from 2.05–2.59 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one P5+ and three O2- atoms. The Na–P bond length is 2.21 Å. There are a spread of Na–O bond distances ranging from 2.07–2.68 Å. In the seventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one C4+ and two O2- atoms. The Na–C bond length is 1.71 Å. There are one shorter (2.21 Å) and one longer (2.85 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one C4+ and one O2- atom. The Na–C bond length is 1.67 Å. The Na–O bond length is 2.31 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.13–2.05 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.30–2.09 Å. In the third Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.20–2.14 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.20–2.13 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (0.77 Å) and one longer (1.82 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one Na1+ and three O2- atoms. There are a spread of C–O bond distances ranging from 0.78–2.14 Å. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of C–O bond distances ranging from 0.78–2.15 Å. In the fourth C4+ site, C4+ is bonded in a 1-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of C–O bond distances ranging from 0.78–2.15 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–2.04 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–2.08 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.46–2.06 Å. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.48–2.07 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one P5+, and one O2- atom. The O–O bond length is 1.60 Å. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one P5+, and one O2- atom. The O–O bond length is 1.56 Å. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one O2- atom. The O–O bond length is 1.59 Å. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one O2- atom. The O–O bond length is 1.60 Å. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one O2- atom. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to three Na1+, one P5+, and three O2- atoms. There are one shorter (2.53 Å) and one longer (2.68 Å) O–O bond lengths. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one P5+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one P5+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+, one P5+, and one O2- atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, one P5+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ atom.« less

Publication Date:
Other Number(s):
mp-769515
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; C-Fe-Na-O-P; crystal structure; Na2FePCO7
OSTI Identifier:
1298838
DOI:
https://doi.org/10.17188/1298838

Citation Formats

Materials Data on Na2FePCO7 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1298838.
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Materials Data on Na2FePCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1298838
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2014. "Materials Data on Na2FePCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1298838. https://www.osti.gov/servlets/purl/1298838. Pub date:Sat Feb 15 19:00:00 EST 2014
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@article{osti_1298838,
title = {Materials Data on Na2FePCO7 by Materials Project},
abstractNote = {Na2FeCPO7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Na2FeCPO7 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one C4+ and three O2- atoms. The Na–C bond length is 1.69 Å. There are a spread of Na–O bond distances ranging from 2.34–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one C4+ and three O2- atoms. The Na–C bond length is 1.70 Å. There are a spread of Na–O bond distances ranging from 2.33–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one P5+ and four O2- atoms. The Na–P bond length is 2.18 Å. There are a spread of Na–O bond distances ranging from 2.16–3.04 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one P5+ and four O2- atoms. The Na–P bond length is 2.20 Å. There are a spread of Na–O bond distances ranging from 2.10–3.11 Å. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one P5+ and three O2- atoms. The Na–P bond length is 2.22 Å. There are a spread of Na–O bond distances ranging from 2.05–2.59 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one P5+ and three O2- atoms. The Na–P bond length is 2.21 Å. There are a spread of Na–O bond distances ranging from 2.07–2.68 Å. In the seventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one C4+ and two O2- atoms. The Na–C bond length is 1.71 Å. There are one shorter (2.21 Å) and one longer (2.85 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one C4+ and one O2- atom. The Na–C bond length is 1.67 Å. The Na–O bond length is 2.31 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.13–2.05 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.30–2.09 Å. In the third Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.20–2.14 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.20–2.13 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (0.77 Å) and one longer (1.82 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one Na1+ and three O2- atoms. There are a spread of C–O bond distances ranging from 0.78–2.14 Å. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of C–O bond distances ranging from 0.78–2.15 Å. In the fourth C4+ site, C4+ is bonded in a 1-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of C–O bond distances ranging from 0.78–2.15 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–2.04 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–2.08 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.46–2.06 Å. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.48–2.07 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one P5+, and one O2- atom. The O–O bond length is 1.60 Å. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one P5+, and one O2- atom. The O–O bond length is 1.56 Å. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one O2- atom. The O–O bond length is 1.59 Å. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one O2- atom. The O–O bond length is 1.60 Å. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one O2- atom. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to three Na1+, one P5+, and three O2- atoms. There are one shorter (2.53 Å) and one longer (2.68 Å) O–O bond lengths. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one P5+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one P5+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+, one P5+, and one O2- atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, one P5+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ atom.},
doi = {10.17188/1298838},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}
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DOI: https://doi.org/10.17188/1298838
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