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Title: Materials Data on Fe3(PO4)2 by Materials Project

Abstract

Fe3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent FeO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Fe–O bond distances ranging from 2.07–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.55 Å)more » and one longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-19346
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; Fe3(PO4)2; Fe-O-P
OSTI Identifier:
1194352
DOI:
10.17188/1194352

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe3(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194352.
Persson, Kristin, & Project, Materials. Materials Data on Fe3(PO4)2 by Materials Project. United States. doi:10.17188/1194352.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe3(PO4)2 by Materials Project". United States. doi:10.17188/1194352. https://www.osti.gov/servlets/purl/1194352. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1194352,
title = {Materials Data on Fe3(PO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent FeO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Fe–O bond distances ranging from 2.07–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom.},
doi = {10.17188/1194352},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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