Materials Data on NdH6(CO3)3 by Materials Project

doi:10.17188/1652724

Title: Materials Data on NdH6(CO3)3 by Materials Project

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Abstract

NdC3H4O8H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one NdC3H4O8 framework. In the NdC3H4O8 framework, Nd2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.61 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 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+more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1198360

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; NdH6(CO3)3; C-H-Nd-O

OSTI Identifier:: 1652724

DOI:: https://doi.org/10.17188/1652724

Citation Formats


                    The Materials Project. Materials Data on NdH6(CO3)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1652724.

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                    The Materials Project. Materials Data on NdH6(CO3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652724

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                    The Materials Project. 2019.  
"Materials Data on NdH6(CO3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652724.  https://www.osti.gov/servlets/purl/1652724. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1652724,

  title        = {Materials Data on NdH6(CO3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdC3H4O8H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one NdC3H4O8 framework. In the NdC3H4O8 framework, Nd2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.61 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 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 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Nd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Nd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom.},

  doi          = {10.17188/1652724},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1652724

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