Materials Data on Ba(MoSe)3 by Materials Project

doi:10.17188/1737230

Title: Materials Data on Ba(MoSe)3 by Materials Project

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Abstract

Ba(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.49 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.68–2.75 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.68–2.75 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are two shorter (2.68 Å) and two longer (2.74 Å) Mo–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded to three equivalent Ba and four Mo atoms to form a mixture of distorted corner, edge, and face-sharing SeBa3Mo4 hexagonal pyramids. In the second Se site, Se is bonded to three equivalent Ba and four Mo atoms to form a mixture of distorted corner, edge, and face-sharing SeBa3Mo4 hexagonal pyramids. In the third Se site, Semore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1104001

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; Ba(MoSe)3; Ba-Mo-Se

OSTI Identifier:: 1737230

DOI:: https://doi.org/10.17188/1737230

Citation Formats


                    The Materials Project. Materials Data on Ba(MoSe)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1737230.

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                    The Materials Project. Materials Data on Ba(MoSe)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1737230

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                    The Materials Project. 2020.  
"Materials Data on Ba(MoSe)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1737230.  https://www.osti.gov/servlets/purl/1737230. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1737230,

  title        = {Materials Data on Ba(MoSe)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.49 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.68–2.75 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.68–2.75 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are two shorter (2.68 Å) and two longer (2.74 Å) Mo–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded to three equivalent Ba and four Mo atoms to form a mixture of distorted corner, edge, and face-sharing SeBa3Mo4 hexagonal pyramids. In the second Se site, Se is bonded to three equivalent Ba and four Mo atoms to form a mixture of distorted corner, edge, and face-sharing SeBa3Mo4 hexagonal pyramids. In the third Se site, Se is bonded to three equivalent Ba and four Mo atoms to form a mixture of distorted corner, edge, and face-sharing SeBa3Mo4 hexagonal pyramids.},

  doi          = {10.17188/1737230},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1737230

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