Materials Data on ZrSnH4NF7 by Materials Project

doi:10.17188/1662750

Title: Materials Data on ZrSnH4NF7 by Materials Project

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Abstract

ZrSnF7NH4 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional and consists of four ammonium molecules and one ZrSnF7 framework. In the ZrSnF7 framework, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.32 Å. Sn2+ is bonded to five F1- atoms to form distorted edge-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.14–2.44 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Sn2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms.

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1203170

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; ZrSnH4NF7; F-H-N-Sn-Zr

OSTI Identifier:: 1662750

DOI:: https://doi.org/10.17188/1662750

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                    The Materials Project. Materials Data on ZrSnH4NF7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1662750.

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                    The Materials Project. Materials Data on ZrSnH4NF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662750

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                    The Materials Project. 2019.  
"Materials Data on ZrSnH4NF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662750.  https://www.osti.gov/servlets/purl/1662750. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1662750,

  title        = {Materials Data on ZrSnH4NF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrSnF7NH4 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional and consists of four ammonium molecules and one ZrSnF7 framework. In the ZrSnF7 framework, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.32 Å. Sn2+ is bonded to five F1- atoms to form distorted edge-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.14–2.44 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Sn2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms.},

  doi          = {10.17188/1662750},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1662750

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