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Title: Materials Data on Fe3(PO4)4 by Materials Project

Abstract

Fe3(PO4)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3(PO4)4 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the fourth Fe site, Fe is bonded to sixmore » O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-31829
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; Fe3(PO4)4; Fe-O-P
OSTI Identifier:
1205928
DOI:
https://doi.org/10.17188/1205928

Citation Formats

The Materials Project. Materials Data on Fe3(PO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205928.
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The Materials Project. Materials Data on Fe3(PO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1205928
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The Materials Project. 2020. "Materials Data on Fe3(PO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1205928. https://www.osti.gov/servlets/purl/1205928. Pub date:Wed Jul 15 00:00:00 EDT 2020
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@article{osti_1205928,
title = {Materials Data on Fe3(PO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3(PO4)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3(PO4)4 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom.},
doi = {10.17188/1205928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1205928
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