Materials Data on MnBi2(IO)8 by Materials Project

doi:10.17188/1651965

Title: Materials Data on MnBi2(IO)8 by Materials Project

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Abstract

Mn(O4I)2(Bi)2(I)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bismuth molecules, twelve hydriodic acid molecules, and two Mn(O4I)2 clusters. In each Mn(O4I)2 cluster, Mn4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one O2- and one I+0.50+ atom. The O–O bond length is 1.40 Å. The O–I bond length is 2.08 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one I+0.50+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one I+0.50+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one O2- atom. I+0.50+ is bonded in a distorted T-shaped geometry to three O2- atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1195460

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; MnBi2(IO)8; Bi-I-Mn-O

OSTI Identifier:: 1651965

DOI:: https://doi.org/10.17188/1651965

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                    The Materials Project. Materials Data on MnBi2(IO)8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651965.

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                    The Materials Project. Materials Data on MnBi2(IO)8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651965

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                    The Materials Project. 2020.  
"Materials Data on MnBi2(IO)8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651965.  https://www.osti.gov/servlets/purl/1651965. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1651965,

  title        = {Materials Data on MnBi2(IO)8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn(O4I)2(Bi)2(I)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bismuth molecules, twelve hydriodic acid molecules, and two Mn(O4I)2 clusters. In each Mn(O4I)2 cluster, Mn4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one O2- and one I+0.50+ atom. The O–O bond length is 1.40 Å. The O–I bond length is 2.08 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one I+0.50+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one I+0.50+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one O2- atom. I+0.50+ is bonded in a distorted T-shaped geometry to three O2- atoms.},

  doi          = {10.17188/1651965},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1651965

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