Materials Data on Sr2NdNb(CuO4)2 by Materials Project

doi:10.17188/1664119

Title: Materials Data on Sr2NdNb(CuO4)2 by Materials Project

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Abstract

Sr2NdNbCu2O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.91 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.59 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 29°. There is two shorter (1.97 Å) and four longer (2.02 Å) Nb–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are four shorter (1.97 Å) and one longer (2.22 Å) Cu–O bond lengths. There are six inequivalent O2-more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1173261

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; Sr2NdNb(CuO4)2; Cu-Nb-Nd-O-Sr

OSTI Identifier:: 1664119

DOI:: https://doi.org/10.17188/1664119

Citation Formats


                    The Materials Project. Materials Data on Sr2NdNb(CuO4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1664119.

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                    The Materials Project. Materials Data on Sr2NdNb(CuO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664119

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                    The Materials Project. 2019.  
"Materials Data on Sr2NdNb(CuO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664119.  https://www.osti.gov/servlets/purl/1664119. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1664119,

  title        = {Materials Data on Sr2NdNb(CuO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2NdNbCu2O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.91 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.59 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 29°. There is two shorter (1.97 Å) and four longer (2.02 Å) Nb–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are four shorter (1.97 Å) and one longer (2.22 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Nb5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded to two Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms to form distorted edge-sharing OSr2Nd2Cu2 octahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms.},

  doi          = {10.17188/1664119},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1664119

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