Materials Data on Ce6N8O33 by Materials Project

doi:10.17188/1707052

Title: Materials Data on Ce6N8O33 by Materials Project

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Abstract

Ce6N4O21(NO3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and one Ce6N4O21 cluster. In the Ce6N4O21 cluster, there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Ce–O bond distances ranging from 1.93–2.52 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ce–O bond distances ranging from 1.94–2.42 Å. In the third Ce site, Ce is bonded in a distorted single-bond geometry to two O atoms. There are one shorter (1.65 Å) and one longer (2.55 Å) Ce–O bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.16 Å) and one longer (1.41 Å) N–O bond length. In the second N site, N is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.27–1.83 Å. There are eleven inequivalent O sites. In the first O site, O ismore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1214277

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; Ce6N8O33; Ce-N-O

OSTI Identifier:: 1707052

DOI:: https://doi.org/10.17188/1707052

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                    The Materials Project. Materials Data on Ce6N8O33 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707052.

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                    The Materials Project. Materials Data on Ce6N8O33 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707052

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                    The Materials Project. 2019.  
"Materials Data on Ce6N8O33 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707052.  https://www.osti.gov/servlets/purl/1707052. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1707052,

  title        = {Materials Data on Ce6N8O33 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce6N4O21(NO3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and one Ce6N4O21 cluster. In the Ce6N4O21 cluster, there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Ce–O bond distances ranging from 1.93–2.52 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ce–O bond distances ranging from 1.94–2.42 Å. In the third Ce site, Ce is bonded in a distorted single-bond geometry to two O atoms. There are one shorter (1.65 Å) and one longer (2.55 Å) Ce–O bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.16 Å) and one longer (1.41 Å) N–O bond length. In the second N site, N is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.27–1.83 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ce and one N atom. In the second O site, O is bonded in a distorted linear geometry to four Ce atoms. In the third O site, O is bonded in a water-like geometry to one Ce and one N atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ce atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Ce atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Ce atoms. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one Ce atom.},

  doi          = {10.17188/1707052},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1707052

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