Materials Data on Sr3PrMn4O12 by Materials Project

doi:10.17188/1664371

Title: Materials Data on Sr3PrMn4O12 by Materials Project

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Abstract

Sr3PrMn4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.97 Å. Pr3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.65 Å. Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra thatmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1218481

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; Sr3PrMn4O12; Mn-O-Pr-Sr

OSTI Identifier:: 1664371

DOI:: https://doi.org/10.17188/1664371

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                    The Materials Project. Materials Data on Sr3PrMn4O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664371.

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                    The Materials Project. Materials Data on Sr3PrMn4O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664371

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                    The Materials Project. 2020.  
"Materials Data on Sr3PrMn4O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664371.  https://www.osti.gov/servlets/purl/1664371. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1664371,

  title        = {Materials Data on Sr3PrMn4O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr3PrMn4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.97 Å. Pr3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.65 Å. Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Mn+3.75+ atoms.},

  doi          = {10.17188/1664371},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1664371

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