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Title: Materials Data on Na5Fe2P2(CO7)2 by Materials Project

Abstract

Na5Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na5Fe2P2(CO7)2 sheet oriented in the (0, 0, 1) direction. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one C4+ and two O2- atoms. The Na–C bond length is 1.67 Å. There are one shorter (2.23 Å) and one longer (2.72 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one C4+ and two O2- atoms. The Na–C bond length is 1.75 Å. There are one shorter (2.06 Å) and one longer (2.94 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one P5+ and three O2- atoms. The Na–P bond length is 2.19 Å. There are a spread of Na–O bond distances ranging from 2.29–2.41 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted water-like geometry to one P5+ and three O2- atoms. The Na–P bond length is 2.32 Å. There are a spread of Na–O bond distances ranging from 2.06–2.73 Å. In the fifth Na1+ site, Na1+ is bonded in a 2-coordinate geometrymore » to one P5+ and three O2- atoms. The Na–P bond length is 2.30 Å. There are a spread of Na–O bond distances ranging from 1.99–2.75 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.20–2.09 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.38–2.25 Å. There are two 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 0.76–2.06 Å. There are two 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 1.53–2.06 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to two Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–2.11 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and 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 Fe+2.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Fe+2.50+, one P5+, and one O2- atom. The O–O bond length is 1.54 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.50+, one P5+, and one O2- atom. The O–O bond length is 1.52 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one P5+, and one O2- atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1176347
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; Na5Fe2P2(CO7)2; C-Fe-Na-O-P
OSTI Identifier:
1666818
DOI:
https://doi.org/10.17188/1666818

Citation Formats

The Materials Project. Materials Data on Na5Fe2P2(CO7)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1666818.
The Materials Project. Materials Data on Na5Fe2P2(CO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1666818
The Materials Project. 2019. "Materials Data on Na5Fe2P2(CO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1666818. https://www.osti.gov/servlets/purl/1666818. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1666818,
title = {Materials Data on Na5Fe2P2(CO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na5Fe2P2(CO7)2 sheet oriented in the (0, 0, 1) direction. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one C4+ and two O2- atoms. The Na–C bond length is 1.67 Å. There are one shorter (2.23 Å) and one longer (2.72 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one C4+ and two O2- atoms. The Na–C bond length is 1.75 Å. There are one shorter (2.06 Å) and one longer (2.94 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one P5+ and three O2- atoms. The Na–P bond length is 2.19 Å. There are a spread of Na–O bond distances ranging from 2.29–2.41 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted water-like geometry to one P5+ and three O2- atoms. The Na–P bond length is 2.32 Å. There are a spread of Na–O bond distances ranging from 2.06–2.73 Å. In the fifth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one P5+ and three O2- atoms. The Na–P bond length is 2.30 Å. There are a spread of Na–O bond distances ranging from 1.99–2.75 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.20–2.09 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.38–2.25 Å. There are two 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 0.76–2.06 Å. There are two 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 1.53–2.06 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to two Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–2.11 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and 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 Fe+2.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Fe+2.50+, one P5+, and one O2- atom. The O–O bond length is 1.54 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.50+, one P5+, and one O2- atom. The O–O bond length is 1.52 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one P5+, and one O2- atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one O2- atom.},
doi = {10.17188/1666818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}