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Title: Materials Data on Fe7(PO5)4 by Materials Project

Abstract

Fe7(PO5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. In the third Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.21 Å. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that sharemore » corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the fifth Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the sixth Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.22 Å. In the seventh Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (2.11 Å) and two longer (2.18 Å) Fe–O bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Fe+2.86+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe+2.86+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe+2.86+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.86+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.86+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.86+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.86+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe+2.86+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-690584
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; Fe7(PO5)4; Fe-O-P
OSTI Identifier:
1284547
DOI:
https://doi.org/10.17188/1284547

Citation Formats

The Materials Project. Materials Data on Fe7(PO5)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284547.
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The Materials Project. Materials Data on Fe7(PO5)4 by Materials Project. United States. doi:https://doi.org/10.17188/1284547
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The Materials Project. 2020. "Materials Data on Fe7(PO5)4 by Materials Project". United States. doi:https://doi.org/10.17188/1284547. https://www.osti.gov/servlets/purl/1284547. Pub date:Mon Aug 03 00:00:00 EDT 2020
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@article{osti_1284547,
title = {Materials Data on Fe7(PO5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe7(PO5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. In the third Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.21 Å. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the fifth Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the sixth Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.22 Å. In the seventh Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and faces with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (2.11 Å) and two longer (2.18 Å) Fe–O bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Fe+2.86+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe+2.86+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe+2.86+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.86+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.86+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.86+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.86+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe+2.86+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.86+ and one P5+ atom.},
doi = {10.17188/1284547},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1284547
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