Materials Data on ZrN6O17 by Materials Project

doi:10.17188/1283607

Title: Materials Data on ZrN6O17 by Materials Project

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Abstract

Zr(NO3)5NO2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of sixteen hydroxylamine, n-hydroxy- molecules and sixteen Zr(NO3)5 clusters. In each Zr(NO3)5 cluster, Zr4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Zr–O bond distances ranging from 2.27–2.44 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å)more »« less

Authors:: The Materials Project

Publication Date:: Sun Jun 29 00:00:00 EDT 2014

Other Number(s):: mp-680356

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; ZrN6O17; N-O-Zr

OSTI Identifier:: 1283607

DOI:: https://doi.org/10.17188/1283607

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                    The Materials Project. Materials Data on ZrN6O17 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1283607.

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                    The Materials Project. Materials Data on ZrN6O17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283607

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                    The Materials Project. 2014.  
"Materials Data on ZrN6O17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283607.  https://www.osti.gov/servlets/purl/1283607. Pub date:Sun Jun 29 00:00:00 EDT 2014

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@article{osti_1283607,

  title        = {Materials Data on ZrN6O17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr(NO3)5NO2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of sixteen hydroxylamine, n-hydroxy- molecules and sixteen Zr(NO3)5 clusters. In each Zr(NO3)5 cluster, Zr4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Zr–O bond distances ranging from 2.27–2.44 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom.},

  doi          = {10.17188/1283607},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jun 29 00:00:00 EDT 2014},

  month        = {Sun Jun 29 00:00:00 EDT 2014}

}

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DOI: https://doi.org/10.17188/1283607

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