Materials Data on AlTeI7 by Materials Project

doi:10.17188/1203782

Title: Materials Data on AlTeI7 by Materials Project

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Abstract

AlTeI7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two AlTeI7 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded to four I1- atoms to form AlI4 tetrahedra that share a cornercorner with one TeI6 octahedra and an edgeedge with one TeI6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Al–I bond distances ranging from 2.55–2.59 Å. Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share a cornercorner with one AlI4 tetrahedra and an edgeedge with one AlI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.77–3.70 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to one Al3+ and one Te4+ atom. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to one Al3+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-29407

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; AlTeI7; Al-I-Te

OSTI Identifier:: 1203782

DOI:: https://doi.org/10.17188/1203782

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                    The Materials Project. Materials Data on AlTeI7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203782.

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                    The Materials Project. Materials Data on AlTeI7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203782

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                    The Materials Project. 2020.  
"Materials Data on AlTeI7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203782.  https://www.osti.gov/servlets/purl/1203782. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1203782,

  title        = {Materials Data on AlTeI7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlTeI7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two AlTeI7 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded to four I1- atoms to form AlI4 tetrahedra that share a cornercorner with one TeI6 octahedra and an edgeedge with one TeI6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Al–I bond distances ranging from 2.55–2.59 Å. Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share a cornercorner with one AlI4 tetrahedra and an edgeedge with one AlI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.77–3.70 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to one Al3+ and one Te4+ atom. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to one Al3+ and one Te4+ atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Al3+ atom.},

  doi          = {10.17188/1203782},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203782

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