Materials Data on Mn2AsHO5 by Materials Project

doi:10.17188/1746709

Title: Materials Data on Mn2AsHO5 by Materials Project

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Abstract

Mn2AsHO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ 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 2.18–2.33 Å. In the second Mn2+ site, Mn2+ 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 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.17 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 54–62°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1202591

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; Mn2AsHO5; As-H-Mn-O

OSTI Identifier:: 1746709

DOI:: https://doi.org/10.17188/1746709

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                    The Materials Project. Materials Data on Mn2AsHO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746709.

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                    The Materials Project. Materials Data on Mn2AsHO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746709

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                    The Materials Project. 2020.  
"Materials Data on Mn2AsHO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746709.  https://www.osti.gov/servlets/purl/1746709. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1746709,

  title        = {Materials Data on Mn2AsHO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn2AsHO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ 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 2.18–2.33 Å. In the second Mn2+ site, Mn2+ 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 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.17 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 54–62°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mn2+ and one As5+ atom.},

  doi          = {10.17188/1746709},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746709

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