Materials Data on BaErMn2O5 by Materials Project

doi:10.17188/1739186

Title: Materials Data on BaErMn2O5 by Materials Project

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Abstract

BaErMn2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.80 Å. Er3+ is bonded to twelve O2- atoms to form ErO12 cuboctahedra that share corners with four equivalent ErO12 cuboctahedra, faces with four equivalent ErO12 cuboctahedra, and faces with eight equivalent MnO5 square pyramids. There are eight shorter (2.75 Å) and four longer (2.81 Å) Er–O bond lengths. Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent ErO12 cuboctahedra. There is one shorter (1.92 Å) and four longer (1.99 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Er3+, and two equivalent Mn+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Er2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Er3+ and two equivalent Mn+2.50+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1084801

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; BaErMn2O5; Ba-Er-Mn-O

OSTI Identifier:: 1739186

DOI:: https://doi.org/10.17188/1739186

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                    The Materials Project. Materials Data on BaErMn2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1739186.

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                    The Materials Project. Materials Data on BaErMn2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1739186

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                    The Materials Project. 2020.  
"Materials Data on BaErMn2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1739186.  https://www.osti.gov/servlets/purl/1739186. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1739186,

  title        = {Materials Data on BaErMn2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaErMn2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.80 Å. Er3+ is bonded to twelve O2- atoms to form ErO12 cuboctahedra that share corners with four equivalent ErO12 cuboctahedra, faces with four equivalent ErO12 cuboctahedra, and faces with eight equivalent MnO5 square pyramids. There are eight shorter (2.75 Å) and four longer (2.81 Å) Er–O bond lengths. Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent ErO12 cuboctahedra. There is one shorter (1.92 Å) and four longer (1.99 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Er3+, and two equivalent Mn+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Er2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Er3+ and two equivalent Mn+2.50+ atoms.},

  doi          = {10.17188/1739186},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1739186

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