Materials Data on Mn2As2O9 by Materials Project

doi:10.17188/1674753

Title: Materials Data on Mn2As2O9 by Materials Project

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Abstract

Mn2As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.74–2.18 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.23 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of As–O bond distances ranging from 1.68–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are amore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1199645

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; Mn2As2O9; As-Mn-O

OSTI Identifier:: 1674753

DOI:: https://doi.org/10.17188/1674753

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                    The Materials Project. Materials Data on Mn2As2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674753.

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                    The Materials Project. Materials Data on Mn2As2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674753

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                    The Materials Project. 2020.  
"Materials Data on Mn2As2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674753.  https://www.osti.gov/servlets/purl/1674753. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1674753,

  title        = {Materials Data on Mn2As2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn2As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.74–2.18 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.23 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of As–O bond distances ranging from 1.68–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.},

  doi          = {10.17188/1674753},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1674753

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