Materials Data on UNO8 by Materials Project

doi:10.17188/1707300

Title: Materials Data on UNO8 by Materials Project

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Abstract

U2NO13NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and two U2NO13 clusters. In each U2NO13 cluster, there are two inequivalent U sites. In the first U site, U is bonded in a 2-coordinate geometry to five O atoms. There are a spread of U–O bond distances ranging from 1.81–2.58 Å. In the second U site, U is bonded in a 4-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.82–2.92 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one U and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one U and one O atom. In the fourth O site, O is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1205255

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; UNO8; N-O-U

OSTI Identifier:: 1707300

DOI:: https://doi.org/10.17188/1707300

Citation Formats


                    The Materials Project. Materials Data on UNO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707300.

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                    The Materials Project. Materials Data on UNO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707300

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                    The Materials Project. 2020.  
"Materials Data on UNO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707300.  https://www.osti.gov/servlets/purl/1707300. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1707300,

  title        = {Materials Data on UNO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U2NO13NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and two U2NO13 clusters. In each U2NO13 cluster, there are two inequivalent U sites. In the first U site, U is bonded in a 2-coordinate geometry to five O atoms. There are a spread of U–O bond distances ranging from 1.81–2.58 Å. In the second U site, U is bonded in a 4-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.82–2.92 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one U and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one U and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a water-like geometry to two U atoms. In the tenth O site, O is bonded in a water-like geometry to two U atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one U and one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one N atom.},

  doi          = {10.17188/1707300},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1707300

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