Materials Data on Te2Au by Materials Project

doi:10.17188/1195269

Title: Materials Data on Te2Au by Materials Project

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Abstract

AuTe2 is Krennerite structured and crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one AuTe2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form a mixture of distorted corner and edge-sharing AuTe6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Au–Te bond distances ranging from 2.73–3.49 Å. In the second Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.09 Å. In the third Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.08 Å. There are five inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a distorted single-bond geometry to one Au3+ atom. In the fourth Te+1.50- site, Te+1.50- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-20123

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; Te2Au; Au-Te

OSTI Identifier:: 1195269

DOI:: https://doi.org/10.17188/1195269

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                    The Materials Project. Materials Data on Te2Au by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195269.

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                    The Materials Project. Materials Data on Te2Au by Materials Project.  United States.  doi:https://doi.org/10.17188/1195269

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                    The Materials Project. 2020.  
"Materials Data on Te2Au by Materials Project".  United States.  doi:https://doi.org/10.17188/1195269.  https://www.osti.gov/servlets/purl/1195269. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1195269,

  title        = {Materials Data on Te2Au by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AuTe2 is Krennerite structured and crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one AuTe2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form a mixture of distorted corner and edge-sharing AuTe6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Au–Te bond distances ranging from 2.73–3.49 Å. In the second Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.09 Å. In the third Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.08 Å. There are five inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a distorted single-bond geometry to one Au3+ atom. In the fourth Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to five Au3+ atoms. In the fifth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Au3+ atoms.},

  doi          = {10.17188/1195269},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1195269

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