Materials Data on Pr2(N4O9)3 by Materials Project

doi:10.17188/1743976

Title: Materials Data on Pr2(N4O9)3 by Materials Project

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Abstract

(Pr2(NO3)9)2(N2)3 crystallizes in the cubic P4_132 space group. The structure is three-dimensional and consists of twelve ammonia molecules and one Pr2(NO3)9 framework. In the Pr2(NO3)9 framework, Pr3+ is bonded to twelve O2- atoms to form corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.61–2.69 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ 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. In the second N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one N4+more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1211204

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; Pr2(N4O9)3; N-O-Pr

OSTI Identifier:: 1743976

DOI:: https://doi.org/10.17188/1743976

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                    The Materials Project. Materials Data on Pr2(N4O9)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1743976.

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                    The Materials Project. Materials Data on Pr2(N4O9)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743976

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                    The Materials Project. 2019.  
"Materials Data on Pr2(N4O9)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743976.  https://www.osti.gov/servlets/purl/1743976. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1743976,

  title        = {Materials Data on Pr2(N4O9)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Pr2(NO3)9)2(N2)3 crystallizes in the cubic P4_132 space group. The structure is three-dimensional and consists of twelve ammonia molecules and one Pr2(NO3)9 framework. In the Pr2(NO3)9 framework, Pr3+ is bonded to twelve O2- atoms to form corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.61–2.69 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ 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. In the second N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one N4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N4+ atom.},

  doi          = {10.17188/1743976},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1743976

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Materials Data on Pr2(N4O9)3 by Materials Project

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