Materials Data on AlSeCl7 by Materials Project

doi:10.17188/1280856

Title: Materials Data on AlSeCl7 by Materials Project

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Abstract

Al2SeCl11SeCl3 is Iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one SeCl3 cluster and one Al2SeCl11 ribbon oriented in the (1, 0, 0) direction. In the SeCl3 cluster, Se4+ is bonded in a 4-coordinate geometry to three Cl1- atoms. There are one shorter (2.16 Å) and two longer (2.18 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the Al2SeCl11 ribbon, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. Se4+ is bonded in a distorted water-like geometry to two Cl1- atoms. There are one shorter (2.11more »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-649130

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; AlSeCl7; Al-Cl-Se

OSTI Identifier:: 1280856

DOI:: https://doi.org/10.17188/1280856

Citation Formats


                    The Materials Project. Materials Data on AlSeCl7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280856.

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                    The Materials Project. Materials Data on AlSeCl7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280856

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                    The Materials Project. 2020.  
"Materials Data on AlSeCl7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280856.  https://www.osti.gov/servlets/purl/1280856. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1280856,

  title        = {Materials Data on AlSeCl7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al2SeCl11SeCl3 is Iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one SeCl3 cluster and one Al2SeCl11 ribbon oriented in the (1, 0, 0) direction. In the SeCl3 cluster, Se4+ is bonded in a 4-coordinate geometry to three Cl1- atoms. There are one shorter (2.16 Å) and two longer (2.18 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the Al2SeCl11 ribbon, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. Se4+ is bonded in a distorted water-like geometry to two Cl1- atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Se–Cl bond lengths. There are eleven 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. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Cl1- atom. The Cl–Cl bond length is 3.82 Å. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ and one Cl1- atom. The Cl–Cl bond length is 3.62 Å. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Cl1- atom. The Cl–Cl bond length is 3.64 Å. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Cl1- atom. The Cl–Cl bond length is 3.90 Å. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ and one Cl1- atom. The Cl–Cl bond length is 3.32 Å. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Cl1- atoms. The Cl–Cl bond length is 3.73 Å. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Cl1- atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ atom.},

  doi          = {10.17188/1280856},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280856

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