Materials Data on TlSbAu by Materials Project

doi:10.17188/1266754

Title: Materials Data on TlSbAu by Materials Project

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Abstract

AuTlSb is Marcasite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to three Tl1+ and three Sb3- atoms to form corner-sharing AuTl3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 53–79°. There are a spread of Au–Tl bond distances ranging from 2.99–3.06 Å. There are two shorter (2.78 Å) and one longer (2.83 Å) Au–Sb bond lengths. In the second Au2+ site, Au2+ is bonded to three Tl1+ and three Sb3- atoms to form corner-sharing AuTl3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 49–79°. There are a spread of Au–Tl bond distances ranging from 2.97–3.00 Å. There are a spread of Au–Sb bond distances ranging from 2.76–2.84 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Au2+ atoms. In the second Tl1+ site, Tl1+ is bonded in a distorted trigonal planar geometry to three Au2+ atoms. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 3-coordinate geometry to three Au2+ atoms. In the second Sb3- site, Sb3- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-542839

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; TlSbAu; Au-Sb-Tl

OSTI Identifier:: 1266754

DOI:: https://doi.org/10.17188/1266754

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                    The Materials Project. Materials Data on TlSbAu by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266754.

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                    The Materials Project. Materials Data on TlSbAu by Materials Project.  United States.  doi:https://doi.org/10.17188/1266754

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                    The Materials Project. 2020.  
"Materials Data on TlSbAu by Materials Project".  United States.  doi:https://doi.org/10.17188/1266754.  https://www.osti.gov/servlets/purl/1266754. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1266754,

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

  author       = {The Materials Project},

  abstractNote = {AuTlSb is Marcasite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to three Tl1+ and three Sb3- atoms to form corner-sharing AuTl3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 53–79°. There are a spread of Au–Tl bond distances ranging from 2.99–3.06 Å. There are two shorter (2.78 Å) and one longer (2.83 Å) Au–Sb bond lengths. In the second Au2+ site, Au2+ is bonded to three Tl1+ and three Sb3- atoms to form corner-sharing AuTl3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 49–79°. There are a spread of Au–Tl bond distances ranging from 2.97–3.00 Å. There are a spread of Au–Sb bond distances ranging from 2.76–2.84 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Au2+ atoms. In the second Tl1+ site, Tl1+ is bonded in a distorted trigonal planar geometry to three Au2+ atoms. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 3-coordinate geometry to three Au2+ atoms. In the second Sb3- site, Sb3- is bonded in a 4-coordinate geometry to three Au2+ atoms.},

  doi          = {10.17188/1266754},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1266754

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