Materials Data on MnFe2(PO9)2 by Materials Project

doi:10.17188/1682634

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

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Abstract

MnFe2(PO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.74–2.03 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Fe–O bond distances ranging from 1.82–2.44 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.85–1.96 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Fe–O bond distances ranging from 1.88–2.07 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1202961

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:: 1682634

DOI:: https://doi.org/10.17188/1682634

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                    The Materials Project. Materials Data on MnFe2(PO9)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1682634.

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                    The Materials Project. Materials Data on MnFe2(PO9)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1682634

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                    The Materials Project. 2020.  
"Materials Data on MnFe2(PO9)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1682634.  https://www.osti.gov/servlets/purl/1682634. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1682634,

  title        = {Materials Data on MnFe2(PO9)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnFe2(PO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.74–2.03 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Fe–O bond distances ranging from 1.82–2.44 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.85–1.96 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Fe–O bond distances ranging from 1.88–2.07 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mn and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 120 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 bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.22 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Fe atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mn atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mn and one O atom. The O–O bond length is 2.03 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Mn atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Mn atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one O atom.},

  doi          = {10.17188/1682634},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1682634

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Materials Data on MnFe2(PO9)2 by Materials Project

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MnFe2(PO9)2 crystallizes in the triclinic P-1 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 1.65–2.47 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is four shorter (1.82 Å) and two longer (1.91 Å) Fe–Omore »« less
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MnFe2(PO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.91 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. Inmore »« less
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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 tetrahedramore »« less
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MnFe2(PO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.86–1.97 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–O bond distances ranging from 1.81–2.45 Å.more »« less
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