Materials Data on CrXeF10 by Materials Project

doi:10.17188/1759602

Title: Materials Data on CrXeF10 by Materials Project

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Abstract

XeF5CrF5 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of sixteen XeF5 clusters and four CrF5 ribbons oriented in the (1, 0, 0) direction. In each XeF5 cluster, Xe is bonded in a 5-coordinate geometry to five F atoms. There is three shorter (1.98 Å) and two longer (1.99 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In each CrF5 ribbon, there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Cr–F bond distances ranging from 1.76–1.97 Å. In the second Cr site, Cr is bonded tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1204829

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; CrXeF10; Cr-F-Xe

OSTI Identifier:: 1759602

DOI:: https://doi.org/10.17188/1759602

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                    The Materials Project. Materials Data on CrXeF10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759602.

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                    The Materials Project. Materials Data on CrXeF10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759602

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                    The Materials Project. 2020.  
"Materials Data on CrXeF10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759602.  https://www.osti.gov/servlets/purl/1759602. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759602,

  title        = {Materials Data on CrXeF10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {XeF5CrF5 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of sixteen XeF5 clusters and four CrF5 ribbons oriented in the (1, 0, 0) direction. In each XeF5 cluster, Xe is bonded in a 5-coordinate geometry to five F atoms. There is three shorter (1.98 Å) and two longer (1.99 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In each CrF5 ribbon, there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Cr–F bond distances ranging from 1.76–1.97 Å. In the second Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Cr–F bond distances ranging from 1.76–1.98 Å. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cr atom. In the second F site, F is bonded in a single-bond geometry to one Cr atom. In the third F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the fourth F site, F is bonded in a single-bond geometry to one Cr atom. In the fifth F site, F is bonded in a single-bond geometry to one Cr atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the seventh F site, F is bonded in a single-bond geometry to one Cr atom. In the eighth F site, F is bonded in a single-bond geometry to one Cr atom. In the ninth F site, F is bonded in a single-bond geometry to one Cr atom. In the tenth F site, F is bonded in a single-bond geometry to one Cr atom.},

  doi          = {10.17188/1759602},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1759602

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