Materials Data on Ba(InAu)2 by Materials Project

doi:10.17188/1276554

Title: Materials Data on Ba(InAu)2 by Materials Project

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Abstract

Ba(AuIn)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to seven Au and four In atoms. There are a spread of Ba–Au bond distances ranging from 3.32–3.67 Å. There are a spread of Ba–In bond distances ranging from 3.64–3.74 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Ba, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.95 Å. There are a spread of Au–In bond distances ranging from 2.78–2.91 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Ba and five In atoms. There are a spread of Au–In bond distances ranging from 2.87–2.99 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 7-coordinate geometry to two equivalent Ba and five Au atoms. In the second In site, In is bonded to two equivalent Ba and four Au atoms to form a mixture of distorted edge and corner-sharing InBa2Au4 tetrahedra.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-574176

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(InAu)2; Au-Ba-In

OSTI Identifier:: 1276554

DOI:: https://doi.org/10.17188/1276554

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                    The Materials Project. Materials Data on Ba(InAu)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276554.

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                    The Materials Project. Materials Data on Ba(InAu)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276554

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                    The Materials Project. 2020.  
"Materials Data on Ba(InAu)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276554.  https://www.osti.gov/servlets/purl/1276554. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1276554,

  title        = {Materials Data on Ba(InAu)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(AuIn)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to seven Au and four In atoms. There are a spread of Ba–Au bond distances ranging from 3.32–3.67 Å. There are a spread of Ba–In bond distances ranging from 3.64–3.74 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Ba, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.95 Å. There are a spread of Au–In bond distances ranging from 2.78–2.91 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Ba and five In atoms. There are a spread of Au–In bond distances ranging from 2.87–2.99 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 7-coordinate geometry to two equivalent Ba and five Au atoms. In the second In site, In is bonded to two equivalent Ba and four Au atoms to form a mixture of distorted edge and corner-sharing InBa2Au4 tetrahedra.},

  doi          = {10.17188/1276554},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276554

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