Materials Data on Th6Mn23H44 by Materials Project

doi:10.17188/1662278

Title: Materials Data on Th6Mn23H44 by Materials Project

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Abstract

Mn(Th3(MnH2)11)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four manganese molecules and one Th3(MnH2)11 framework. In the Th3(MnH2)11 framework, Th is bonded in a 8-coordinate geometry to sixteen H atoms. There are a spread of Th–H bond distances ranging from 2.27–2.72 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent H atoms. All Mn–H bond lengths are 1.67 Å. In the second Mn site, Mn is bonded in an octahedral geometry to six H atoms. There is four shorter (1.68 Å) and two longer (1.78 Å) Mn–H bond length. In the third Mn site, Mn is bonded in a trigonal non-coplanar geometry to three equivalent H atoms. All Mn–H bond lengths are 1.80 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted water-like geometry to two equivalent Th and two Mn atoms. In the second H site, H is bonded in a 5-coordinate geometry to two equivalent Th and three Mn atoms. In the third H site, H is bonded in a trigonal planar geometry to three equivalent Th atoms.

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1208611

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; Th6Mn23H44; H-Mn-Th

OSTI Identifier:: 1662278

DOI:: https://doi.org/10.17188/1662278

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                    The Materials Project. Materials Data on Th6Mn23H44 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662278.

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                    The Materials Project. Materials Data on Th6Mn23H44 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662278

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                    The Materials Project. 2020.  
"Materials Data on Th6Mn23H44 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662278.  https://www.osti.gov/servlets/purl/1662278. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1662278,

  title        = {Materials Data on Th6Mn23H44 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn(Th3(MnH2)11)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four manganese molecules and one Th3(MnH2)11 framework. In the Th3(MnH2)11 framework, Th is bonded in a 8-coordinate geometry to sixteen H atoms. There are a spread of Th–H bond distances ranging from 2.27–2.72 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent H atoms. All Mn–H bond lengths are 1.67 Å. In the second Mn site, Mn is bonded in an octahedral geometry to six H atoms. There is four shorter (1.68 Å) and two longer (1.78 Å) Mn–H bond length. In the third Mn site, Mn is bonded in a trigonal non-coplanar geometry to three equivalent H atoms. All Mn–H bond lengths are 1.80 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted water-like geometry to two equivalent Th and two Mn atoms. In the second H site, H is bonded in a 5-coordinate geometry to two equivalent Th and three Mn atoms. In the third H site, H is bonded in a trigonal planar geometry to three equivalent Th atoms.},

  doi          = {10.17188/1662278},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1662278

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