Materials Data on Ga(MoSe2)4 by Materials Project

doi:10.17188/1675889

Title: Materials Data on Ga(MoSe2)4 by Materials Project

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Abstract

Ga(MoSe2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.45 Å) and one longer (2.52 Å) Mo–Se bond lengths. In the second Mo+3.25+ site, Mo+3.25+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.34–2.94 Å. In the third Mo+3.25+ site, Mo+3.25+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.37–2.53 Å. Ga3+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are one shorter (2.42 Å) and two longer (2.46 Å) Ga–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Mo+3.25+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Mo+3.25+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+3.25+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1182814

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; Ga(MoSe2)4; Ga-Mo-Se

OSTI Identifier:: 1675889

DOI:: https://doi.org/10.17188/1675889

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                    The Materials Project. Materials Data on Ga(MoSe2)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1675889.

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                    The Materials Project. Materials Data on Ga(MoSe2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675889

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                    The Materials Project. 2019.  
"Materials Data on Ga(MoSe2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675889.  https://www.osti.gov/servlets/purl/1675889. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1675889,

  title        = {Materials Data on Ga(MoSe2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ga(MoSe2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.45 Å) and one longer (2.52 Å) Mo–Se bond lengths. In the second Mo+3.25+ site, Mo+3.25+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.34–2.94 Å. In the third Mo+3.25+ site, Mo+3.25+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.37–2.53 Å. Ga3+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are one shorter (2.42 Å) and two longer (2.46 Å) Ga–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Mo+3.25+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Mo+3.25+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+3.25+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo+3.25+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Mo+3.25+ atoms.},

  doi          = {10.17188/1675889},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1675889

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Materials Data on Ga(MoSe2)4 by Materials Project

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Ga(MoSe2)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to six Se2- atoms to form distorted MoSe6 pentagonal pyramids that share corners with three equivalent GaSe4 tetrahedra and edges with six MoSe6 pentagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.47–2.76 Å. In the second Mo+3.25+ site, Mo+3.25+ is bonded to six Se2- atoms to form distorted MoSe6 pentagonal pyramids that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent MoSe6 pentagonal pyramids. There are threemore »« less
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