Materials Data on MnAl2SiO5 by Materials Project

doi:10.17188/1731393

Title: Materials Data on MnAl2SiO5 by Materials Project

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Abstract

MnAl2SiO5 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. Mn is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (2.05 Å) and one longer (2.27 Å) Mn–O bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.69–1.86 Å. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.82 Å) and one longer (1.89 Å) Al–O bond length. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Al atoms. In the third O site, O is bonded in a trigonal planar geometry to one Mn and two equivalent Al atoms. In the fourthmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1213128

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; MnAl2SiO5; Al-Mn-O-Si

OSTI Identifier:: 1731393

DOI:: https://doi.org/10.17188/1731393

Citation Formats


                    The Materials Project. Materials Data on MnAl2SiO5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1731393.

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                    The Materials Project. Materials Data on MnAl2SiO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731393

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                    The Materials Project. 2019.  
"Materials Data on MnAl2SiO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731393.  https://www.osti.gov/servlets/purl/1731393. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1731393,

  title        = {Materials Data on MnAl2SiO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnAl2SiO5 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. Mn is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (2.05 Å) and one longer (2.27 Å) Mn–O bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.69–1.86 Å. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.82 Å) and one longer (1.89 Å) Al–O bond length. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Al atoms. In the third O site, O is bonded in a trigonal planar geometry to one Mn and two equivalent Al atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Mn, one Al, and one Si atom.},

  doi          = {10.17188/1731393},

  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/10.17188/1731393

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