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Title: Materials Data on Na3Fe2P(CO4)4 by Materials Project

Abstract

Na3Fe2P(CO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two 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 2.36–2.51 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 2.42–2.51 Å. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 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 1.29–1.31 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In themore » 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 distorted bent 150 degrees geometry to one Fe and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Fe, and one C atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Na and one P atom.« less

Publication Date:
Other Number(s):
mp-769570
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na3Fe2P(CO4)4; C-Fe-Na-O-P
OSTI Identifier:
1298904
DOI:
10.17188/1298904

Citation Formats

The Materials Project. Materials Data on Na3Fe2P(CO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298904.
The Materials Project. Materials Data on Na3Fe2P(CO4)4 by Materials Project. United States. doi:10.17188/1298904.
The Materials Project. 2020. "Materials Data on Na3Fe2P(CO4)4 by Materials Project". United States. doi:10.17188/1298904. https://www.osti.gov/servlets/purl/1298904. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1298904,
title = {Materials Data on Na3Fe2P(CO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Fe2P(CO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two 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 2.36–2.51 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 2.42–2.51 Å. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 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 1.29–1.31 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight 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 distorted bent 150 degrees geometry to one Fe and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Fe, and one C atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Na and one P atom.},
doi = {10.17188/1298904},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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