Materials Data on NbCl4F by Materials Project

doi:10.17188/1286317

Title: Materials Data on NbCl4F by Materials Project

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Abstract

NbCl4F crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NbCl4F cluster. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.28 Å) and two longer (2.33 Å) Nb–Cl bond lengths. Both Nb–F bond lengths are 2.14 Å. In the second Nb5+ site, Nb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.28 Å) and two longer (2.33 Å) Nb–Cl bond lengths. Both Nb–F bond lengths are 2.14 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-707060

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; NbCl4F; Cl-F-Nb

OSTI Identifier:: 1286317

DOI:: https://doi.org/10.17188/1286317

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                    The Materials Project. Materials Data on NbCl4F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286317.

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                    The Materials Project. Materials Data on NbCl4F by Materials Project.  United States.  doi:https://doi.org/10.17188/1286317

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                    The Materials Project. 2020.  
"Materials Data on NbCl4F by Materials Project".  United States.  doi:https://doi.org/10.17188/1286317.  https://www.osti.gov/servlets/purl/1286317. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1286317,

  title        = {Materials Data on NbCl4F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbCl4F crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NbCl4F cluster. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.28 Å) and two longer (2.33 Å) Nb–Cl bond lengths. Both Nb–F bond lengths are 2.14 Å. In the second Nb5+ site, Nb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.28 Å) and two longer (2.33 Å) Nb–Cl bond lengths. Both Nb–F bond lengths are 2.14 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms.},

  doi          = {10.17188/1286317},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1286317

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