Materials Data on NiSb3XeF23 by Materials Project

doi:10.17188/1688160

Title: Materials Data on NiSb3XeF23 by Materials Project

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Abstract

XeF5NiSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one NiSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is four shorter (1.96 Å) and one longer (1.97 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 the NiSb3F18 framework, there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six F atoms to form NiF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ni–F bond lengths. In the second Ni site, Ni ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1195453

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; NiSb3XeF23; F-Ni-Sb-Xe

OSTI Identifier:: 1688160

DOI:: https://doi.org/10.17188/1688160

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                    The Materials Project. Materials Data on NiSb3XeF23 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688160.

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                    The Materials Project. Materials Data on NiSb3XeF23 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688160

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                    The Materials Project. 2020.  
"Materials Data on NiSb3XeF23 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688160.  https://www.osti.gov/servlets/purl/1688160. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1688160,

  title        = {Materials Data on NiSb3XeF23 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {XeF5NiSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one NiSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is four shorter (1.96 Å) and one longer (1.97 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 the NiSb3F18 framework, there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six F atoms to form NiF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ni–F bond lengths. In the second Ni site, Ni is bonded to six F atoms to form NiF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ni–F bond distances ranging from 2.02–2.04 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.},

  doi          = {10.17188/1688160},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1688160

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