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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 nine inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.46 Å. In the second Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.07–2.64 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.19 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.08–2.17 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–Omore » bond distances ranging from 2.08–2.21 Å. In the sixth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.53 Å. In the seventh Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.41 Å. In the eighth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.11–2.20 Å. In the ninth Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.28 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five FeO5 trigonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5 trigonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO5 trigonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are twenty-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 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-764875
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)2; Fe-O-P
OSTI Identifier:
1295411
DOI:
https://doi.org/10.17188/1295411

Citation Formats

The Materials Project. Materials Data on Fe3(PO4)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1295411.
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The Materials Project. Materials Data on Fe3(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1295411
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The Materials Project. 2014. "Materials Data on Fe3(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1295411. https://www.osti.gov/servlets/purl/1295411. Pub date:Thu Apr 17 00:00:00 EDT 2014
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@article{osti_1295411,
title = {Materials Data on Fe3(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.46 Å. In the second Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.07–2.64 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.19 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.08–2.17 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.21 Å. In the sixth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.53 Å. In the seventh Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.41 Å. In the eighth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.11–2.20 Å. In the ninth Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.28 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five FeO5 trigonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5 trigonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO5 trigonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are twenty-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 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom.},
doi = {10.17188/1295411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {4}
}
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DOI: https://doi.org/10.17188/1295411
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