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Title: Materials Data on Fe4(PO4)3 by Materials Project

Abstract

Fe4(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.49 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.35 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent FeO6 pentagonal pyramids.more » The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.25+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-31780
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; Fe4(PO4)3; Fe-O-P
OSTI Identifier:
1205900
DOI:
10.17188/1205900

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe4(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205900.
Persson, Kristin, & Project, Materials. Materials Data on Fe4(PO4)3 by Materials Project. United States. doi:10.17188/1205900.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe4(PO4)3 by Materials Project". United States. doi:10.17188/1205900. https://www.osti.gov/servlets/purl/1205900. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1205900,
title = {Materials Data on Fe4(PO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe4(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.49 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.35 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.25+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one P5+ atom.},
doi = {10.17188/1205900},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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