Materials Data on Mn5(AsO8)2 by Materials Project

doi:10.17188/1684531

Title: Materials Data on Mn5(AsO8)2 by Materials Project

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Abstract

Mn5(AsO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Mn5(AsO8)2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Mn+4.40+ sites. In the first Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.39 Å. In the third Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.83–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of As–O bond distances ranging from 1.68–1.84 Å. There are eight inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1205143

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; Mn5(AsO8)2; As-Mn-O

OSTI Identifier:: 1684531

DOI:: https://doi.org/10.17188/1684531

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                    The Materials Project. Materials Data on Mn5(AsO8)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684531.

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                    The Materials Project. Materials Data on Mn5(AsO8)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684531

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                    The Materials Project. 2020.  
"Materials Data on Mn5(AsO8)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684531.  https://www.osti.gov/servlets/purl/1684531. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1684531,

  title        = {Materials Data on Mn5(AsO8)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn5(AsO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Mn5(AsO8)2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Mn+4.40+ sites. In the first Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.39 Å. In the third Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.83–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of As–O bond distances ranging from 1.68–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+4.40+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mn+4.40+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn+4.40+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+4.40+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+4.40+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+4.40+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.40+ atoms.},

  doi          = {10.17188/1684531},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1684531

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