Materials Data on NdCuPbC3O11 by Materials Project

doi:10.17188/1674902

Title: Materials Data on NdCuPbC3O11 by Materials Project

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Abstract

NdCuPbC3O11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.90 Å. Cu3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.76–2.46 Å. Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.90 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1200299

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; NdCuPbC3O11; C-Cu-Nd-O-Pb

OSTI Identifier:: 1674902

DOI:: https://doi.org/10.17188/1674902

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                    The Materials Project. Materials Data on NdCuPbC3O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674902.

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                    The Materials Project. Materials Data on NdCuPbC3O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674902

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                    The Materials Project. 2020.  
"Materials Data on NdCuPbC3O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674902.  https://www.osti.gov/servlets/purl/1674902. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1674902,

  title        = {Materials Data on NdCuPbC3O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdCuPbC3O11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.90 Å. Cu3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.76–2.46 Å. Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.90 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+, one Pb4+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Pb4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+, one Pb4+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Cu3+, and one Pb4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Cu3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+, one Pb4+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, one Pb4+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C4+ atom.},

  doi          = {10.17188/1674902},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1674902

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