Materials Data on Ca2Mn(AsO5)2 by Materials Project

doi:10.17188/1758449

Title: Materials Data on Ca2Mn(AsO5)2 by Materials Project

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Abstract

Ca2Mn(AsO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.92 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.73–2.02 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mn, and one As atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one As atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one As atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1182283

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; Ca2Mn(AsO5)2; As-Ca-Mn-O

OSTI Identifier:: 1758449

DOI:: https://doi.org/10.17188/1758449

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                    The Materials Project. Materials Data on Ca2Mn(AsO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758449.

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                    The Materials Project. Materials Data on Ca2Mn(AsO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758449

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                    The Materials Project. 2020.  
"Materials Data on Ca2Mn(AsO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758449.  https://www.osti.gov/servlets/purl/1758449. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758449,

  title        = {Materials Data on Ca2Mn(AsO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Mn(AsO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.92 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.73–2.02 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mn, and one As atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one As atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Mn atom.},

  doi          = {10.17188/1758449},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1758449

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