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Title: Materials Data on MnFe2(PO9)2 by Materials Project

Abstract

MnFe2(PO9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.53 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Fe–O bond distances ranging from 1.84–2.13 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one Mn atom. In the third O site, O is bonded in a distorted bent 120 degrees geometrymore » to one Fe and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the ninth O site, O is bonded in a single-bond geometry to one Fe atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1180185
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; MnFe2(PO9)2; Fe-Mn-O-P
OSTI Identifier:
1744174
DOI:
https://doi.org/10.17188/1744174

Citation Formats

The Materials Project. Materials Data on MnFe2(PO9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744174.
The Materials Project. Materials Data on MnFe2(PO9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1744174
The Materials Project. 2020. "Materials Data on MnFe2(PO9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1744174. https://www.osti.gov/servlets/purl/1744174. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1744174,
title = {Materials Data on MnFe2(PO9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnFe2(PO9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.53 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Fe–O bond distances ranging from 1.84–2.13 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one Mn atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the ninth O site, O is bonded in a single-bond geometry to one Fe atom.},
doi = {10.17188/1744174},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}