Materials Data on AlTeH6C2Cl3 by Materials Project

doi:10.17188/1730775

Title: Materials Data on AlTeH6C2Cl3 by Materials Project

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Abstract

AlC2H6TeCl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four AlC2H6TeCl3 clusters. Al3+ is bonded in a distorted tetrahedral geometry to one Te2- and three Cl1- atoms. The Al–Te bond length is 2.75 Å. There are two shorter (2.14 Å) and one longer (2.15 Å) Al–Cl bond lengths. C2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one Te2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Te bond length is 2.15 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Te2- is bonded in a 3-coordinate geometry to one Al3+ and two equivalent C2- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bondmore » geometry to one Al3+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1196941

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; AlTeH6C2Cl3; Al-C-Cl-H-Te

OSTI Identifier:: 1730775

DOI:: https://doi.org/10.17188/1730775

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                    The Materials Project. Materials Data on AlTeH6C2Cl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1730775.

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                    The Materials Project. Materials Data on AlTeH6C2Cl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730775

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                    The Materials Project. 2020.  
"Materials Data on AlTeH6C2Cl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730775.  https://www.osti.gov/servlets/purl/1730775. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1730775,

  title        = {Materials Data on AlTeH6C2Cl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlC2H6TeCl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four AlC2H6TeCl3 clusters. Al3+ is bonded in a distorted tetrahedral geometry to one Te2- and three Cl1- atoms. The Al–Te bond length is 2.75 Å. There are two shorter (2.14 Å) and one longer (2.15 Å) Al–Cl bond lengths. C2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one Te2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Te bond length is 2.15 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Te2- is bonded in a 3-coordinate geometry to one Al3+ and two equivalent C2- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.},

  doi          = {10.17188/1730775},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1730775

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