Materials Data on Nd2C3O17 by Materials Project

doi:10.17188/1752514

Title: Materials Data on Nd2C3O17 by Materials Project

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Abstract

Nd2C2O11CO2(O2)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four carbon dioxide molecules; eight hydrogen peroxide molecules; and two Nd2C2O11 sheets oriented in the (0, 0, 1) direction. In each Nd2C2O11 sheet, there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.62 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.69 Å. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Nd and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In themore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1202637

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; Nd2C3O17; C-Nd-O

OSTI Identifier:: 1752514

DOI:: https://doi.org/10.17188/1752514

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                    The Materials Project. Materials Data on Nd2C3O17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752514.

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                    The Materials Project. Materials Data on Nd2C3O17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752514

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                    The Materials Project. 2020.  
"Materials Data on Nd2C3O17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752514.  https://www.osti.gov/servlets/purl/1752514. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1752514,

  title        = {Materials Data on Nd2C3O17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2C2O11CO2(O2)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four carbon dioxide molecules; eight hydrogen peroxide molecules; and two Nd2C2O11 sheets oriented in the (0, 0, 1) direction. In each Nd2C2O11 sheet, there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.62 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.69 Å. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Nd and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the fourth O site, O is bonded in an L-shaped geometry to one Nd and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent O atoms.},

  doi          = {10.17188/1752514},

  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/10.17188/1752514

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