Materials Data on PrMn7O12 by Materials Project

doi:10.17188/1738175

Title: Materials Data on PrMn7O12 by Materials Project

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Abstract

PrMn7O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.64–2.71 Å. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.96 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1188985

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; PrMn7O12; Mn-O-Pr

OSTI Identifier:: 1738175

DOI:: https://doi.org/10.17188/1738175

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                    The Materials Project. Materials Data on PrMn7O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738175.

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                    The Materials Project. Materials Data on PrMn7O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738175

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                    The Materials Project. 2020.  
"Materials Data on PrMn7O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738175.  https://www.osti.gov/servlets/purl/1738175. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1738175,

  title        = {Materials Data on PrMn7O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrMn7O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.64–2.71 Å. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.96 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–O bond distances ranging from 1.99–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and three Mn3+ atoms.},

  doi          = {10.17188/1738175},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738175

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