Materials Data on Nd(N5O9)3 by Materials Project

doi:10.17188/1726909

Title: Materials Data on Nd(N5O9)3 by Materials Project

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Abstract

Nd(NO3)6(N2)3(NO3)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four ammonia molecules, twelve nitric acid molecules, and four Nd(NO3)6 clusters. In each Nd(NO3)6 cluster, Nd3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.62–2.68 Å. There are three inequivalent N+3.40+ sites. In the first N+3.40+ site, N+3.40+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. In the second N+3.40+ site, N+3.40+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. In the third N+3.40+ site, N+3.40+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+3.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.40+ atom. In the third O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1198441

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; Nd(N5O9)3; N-Nd-O

OSTI Identifier:: 1726909

DOI:: https://doi.org/10.17188/1726909

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                    The Materials Project. Materials Data on Nd(N5O9)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1726909.

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                    The Materials Project. Materials Data on Nd(N5O9)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1726909

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                    The Materials Project. 2020.  
"Materials Data on Nd(N5O9)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1726909.  https://www.osti.gov/servlets/purl/1726909. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1726909,

  title        = {Materials Data on Nd(N5O9)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd(NO3)6(N2)3(NO3)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four ammonia molecules, twelve nitric acid molecules, and four Nd(NO3)6 clusters. In each Nd(NO3)6 cluster, Nd3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.62–2.68 Å. There are three inequivalent N+3.40+ sites. In the first N+3.40+ site, N+3.40+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. In the second N+3.40+ site, N+3.40+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. In the third N+3.40+ site, N+3.40+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+3.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.40+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+3.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+3.40+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+3.40+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+3.40+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.40+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+3.40+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+3.40+ atom.},

  doi          = {10.17188/1726909},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1726909

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