Materials Data on Mn2AsO5 by Materials Project

doi:10.17188/1731209

Title: Materials Data on Mn2AsO5 by Materials Project

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Abstract

Mn2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.38 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Mn–O bond distances ranging from 2.01–2.13 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with four equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1205062

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; Mn2AsO5; As-Mn-O

OSTI Identifier:: 1731209

DOI:: https://doi.org/10.17188/1731209

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                    The Materials Project. Materials Data on Mn2AsO5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1731209.

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                    The Materials Project. Materials Data on Mn2AsO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731209

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                    The Materials Project. 2019.  
"Materials Data on Mn2AsO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731209.  https://www.osti.gov/servlets/purl/1731209. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1731209,

  title        = {Materials Data on Mn2AsO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.38 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Mn–O bond distances ranging from 2.01–2.13 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with four equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn+2.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.50+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.50+ and one As5+ atom.},

  doi          = {10.17188/1731209},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1731209

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