Materials Data on AsSe(ClF2)3 by Materials Project

doi:10.17188/1268046

Title: Materials Data on AsSe(ClF2)3 by Materials Project

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Abstract

AsSe(ClF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AsSe(ClF2)3 ribbons oriented in the (0, 1, 0) direction. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.14 Å) and one longer (2.15 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Se4+ and one F1- atom. The Cl–F bond length is 2.94 Å. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Se4+ and one F1- atom. The Cl–F bond length is 2.96 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-554706

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; AsSe(ClF2)3; As-Cl-F-Se

OSTI Identifier:: 1268046

DOI:: https://doi.org/10.17188/1268046

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                    The Materials Project. Materials Data on AsSe(ClF2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268046.

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                    The Materials Project. Materials Data on AsSe(ClF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268046

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                    The Materials Project. 2020.  
"Materials Data on AsSe(ClF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268046.  https://www.osti.gov/servlets/purl/1268046. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1268046,

  title        = {Materials Data on AsSe(ClF2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AsSe(ClF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AsSe(ClF2)3 ribbons oriented in the (0, 1, 0) direction. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.14 Å) and one longer (2.15 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Se4+ and one F1- atom. The Cl–F bond length is 2.94 Å. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Se4+ and one F1- atom. The Cl–F bond length is 2.96 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Cl1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Cl1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.},

  doi          = {10.17188/1268046},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268046

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