Materials Data on Sr2SmNb(CuO4)2 by Materials Project

doi:10.17188/1193132

Title: Materials Data on Sr2SmNb(CuO4)2 by Materials Project

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Abstract

Sr2SmNb(CuO4)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.75–2.85 Å. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.50 Å) Sm–O bond lengths. 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 31°. There are two shorter (1.98 Å) and four longer (2.03 Å) Nb–O bond lengths. 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 0°. There are four shorter (1.96 Å) and one longer (2.27 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Nb5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted bentmore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-18490

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; Sr2SmNb(CuO4)2; Cu-Nb-O-Sm-Sr

OSTI Identifier:: 1193132

DOI:: https://doi.org/10.17188/1193132

Citation Formats


                    The Materials Project. Materials Data on Sr2SmNb(CuO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193132.

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                    The Materials Project. Materials Data on Sr2SmNb(CuO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193132

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                    The Materials Project. 2020.  
"Materials Data on Sr2SmNb(CuO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193132.  https://www.osti.gov/servlets/purl/1193132. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1193132,

  title        = {Materials Data on Sr2SmNb(CuO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2SmNb(CuO4)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.75–2.85 Å. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.50 Å) Sm–O bond lengths. 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 31°. There are two shorter (1.98 Å) and four longer (2.03 Å) Nb–O bond lengths. 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 0°. There are four shorter (1.96 Å) and one longer (2.27 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Nb5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu2+ atoms.},

  doi          = {10.17188/1193132},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1193132

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