Materials Data on ThZn(N3O13)2 by Materials Project

doi:10.17188/1738395

Title: Materials Data on ThZn(N3O13)2 by Materials Project

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Abstract

Th(NO3)6ZnO6O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules, two Th(NO3)6 clusters, and two zinc;hexahydrate molecules. In each Th(NO3)6 cluster, Th is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of Th–O bond distances ranging from 2.54–2.64 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.29 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1208615

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; ThZn(N3O13)2; N-O-Th-Zn

OSTI Identifier:: 1738395

DOI:: https://doi.org/10.17188/1738395

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                    The Materials Project. Materials Data on ThZn(N3O13)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738395.

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                    The Materials Project. Materials Data on ThZn(N3O13)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738395

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                    The Materials Project. 2020.  
"Materials Data on ThZn(N3O13)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738395.  https://www.osti.gov/servlets/purl/1738395. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1738395,

  title        = {Materials Data on ThZn(N3O13)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Th(NO3)6ZnO6O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules, two Th(NO3)6 clusters, and two zinc;hexahydrate molecules. In each Th(NO3)6 cluster, Th is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of Th–O bond distances ranging from 2.54–2.64 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.29 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom.},

  doi          = {10.17188/1738395},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1738395

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