Materials Data on NdH12C2N7O13 by Materials Project

doi:10.17188/1286390

Title: Materials Data on NdH12C2N7O13 by Materials Project

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Abstract

NdC2N3H4O13(NH2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules and four NdC2N3H4O13 clusters. In each NdC2N3H4O13 cluster, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.70 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one O2- atom. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. There are three inequivalent N+0.43+ sites. In the first N+0.43+ site, N+0.43+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N+0.43+ site, N+0.43+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the third N+0.43+ site, N+0.43+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-707366

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; NdH12C2N7O13; C-H-N-Nd-O

OSTI Identifier:: 1286390

DOI:: https://doi.org/10.17188/1286390

Citation Formats


                    The Materials Project. Materials Data on NdH12C2N7O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286390.

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                    The Materials Project. Materials Data on NdH12C2N7O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286390

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                    The Materials Project. 2020.  
"Materials Data on NdH12C2N7O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286390.  https://www.osti.gov/servlets/purl/1286390. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1286390,

  title        = {Materials Data on NdH12C2N7O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdC2N3H4O13(NH2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules and four NdC2N3H4O13 clusters. In each NdC2N3H4O13 cluster, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.70 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one O2- atom. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. There are three inequivalent N+0.43+ sites. In the first N+0.43+ site, N+0.43+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N+0.43+ site, N+0.43+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the third N+0.43+ site, N+0.43+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+0.43+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+0.43+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+0.43+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+0.43+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+0.43+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+0.43+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+0.43+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one N+0.43+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+0.43+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C4+ atom.},

  doi          = {10.17188/1286390},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286390

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