Materials Data on TlCr5Te8 by Materials Project

doi:10.17188/1721329

Title: Materials Data on TlCr5Te8 by Materials Project

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Abstract

TlCr5Te8 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.71–2.87 Å. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.71–2.83 Å. In the third Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–Te bond distances ranging from 2.71–2.74 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.70–2.82 Å. In the fifth Cr3+ site, Cr3+more »« less

Authors:: The Materials Project

Publication Date:: Sun Jul 15 00:00:00 EDT 2018

Other Number(s):: mp-1100997

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; TlCr5Te8; Cr-Te-Tl

OSTI Identifier:: 1721329

DOI:: https://doi.org/10.17188/1721329

Citation Formats


                    The Materials Project. Materials Data on TlCr5Te8 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1721329.

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                    The Materials Project. Materials Data on TlCr5Te8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721329

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                    The Materials Project. 2018.  
"Materials Data on TlCr5Te8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721329.  https://www.osti.gov/servlets/purl/1721329. Pub date:Sun Jul 15 00:00:00 EDT 2018

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@article{osti_1721329,

  title        = {Materials Data on TlCr5Te8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlCr5Te8 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.71–2.87 Å. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.71–2.83 Å. In the third Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–Te bond distances ranging from 2.71–2.74 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.70–2.82 Å. In the fifth Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.70–2.88 Å. Tl1+ is bonded in a 10-coordinate geometry to eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.62–4.02 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Cr3+ and one Tl1+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr3+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Cr3+ and one Tl1+ atom.},

  doi          = {10.17188/1721329},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jul 15 00:00:00 EDT 2018},

  month        = {Sun Jul 15 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1721329

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