Materials Data on MgAsO11 by Materials Project

doi:10.17188/1664256

Title: Materials Data on MgAsO11 by Materials Project

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Abstract

MgAsO11 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MgAsO11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.29 Å. As is bonded to four O atoms to form distorted AsO4 tetrahedra that share corners with two equivalent MgO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.67–2.11 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mg and one As atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and onemore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1212217

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; MgAsO11; As-Mg-O

OSTI Identifier:: 1664256

DOI:: https://doi.org/10.17188/1664256

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                    The Materials Project. Materials Data on MgAsO11 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1664256.

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                    The Materials Project. Materials Data on MgAsO11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664256

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                    The Materials Project. 2019.  
"Materials Data on MgAsO11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664256.  https://www.osti.gov/servlets/purl/1664256. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1664256,

  title        = {Materials Data on MgAsO11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgAsO11 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MgAsO11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.29 Å. As is bonded to four O atoms to form distorted AsO4 tetrahedra that share corners with two equivalent MgO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.67–2.11 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mg and one As atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.33 Å) O–O bond length. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one As and one O atom.},

  doi          = {10.17188/1664256},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1664256

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