Materials Data on SrNd2Mn3O9 by Materials Project

doi:10.17188/1748410

Title: Materials Data on SrNd2Mn3O9 by Materials Project

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Abstract

SrNd2Mn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.12 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.71 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.80 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are four shorter (1.99 Å) and two longer (2.01 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1218259

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; SrNd2Mn3O9; Mn-Nd-O-Sr

OSTI Identifier:: 1748410

DOI:: https://doi.org/10.17188/1748410

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                    The Materials Project. Materials Data on SrNd2Mn3O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748410.

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                    The Materials Project. Materials Data on SrNd2Mn3O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748410

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                    The Materials Project. 2020.  
"Materials Data on SrNd2Mn3O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748410.  https://www.osti.gov/servlets/purl/1748410. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1748410,

  title        = {Materials Data on SrNd2Mn3O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrNd2Mn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.12 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.71 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.80 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are four shorter (1.99 Å) and two longer (2.01 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Nd3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Nd3+, and two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Nd3+, and two equivalent Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Nd3+, and two equivalent Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Nd3+, and two equivalent Mn+3.33+ atoms.},

  doi          = {10.17188/1748410},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1748410

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