Materials Data on Ca2CuSbO6 by Materials Project

doi:10.17188/1320808

Title: Materials Data on Ca2CuSbO6 by Materials Project

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Abstract

Ca2CuSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ca–O bond distances ranging from 2.29–2.56 Å. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.94 Å) Cu–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mvc-3984

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; Ca2CuSbO6; Ca-Cu-O-Sb

OSTI Identifier:: 1320808

DOI:: https://doi.org/10.17188/1320808

Citation Formats


                    The Materials Project. Materials Data on Ca2CuSbO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320808.

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                    The Materials Project. Materials Data on Ca2CuSbO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320808

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                    The Materials Project. 2020.  
"Materials Data on Ca2CuSbO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320808.  https://www.osti.gov/servlets/purl/1320808. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1320808,

  title        = {Materials Data on Ca2CuSbO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2CuSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ca–O bond distances ranging from 2.29–2.56 Å. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.94 Å) Cu–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two equivalent Cu3+ atoms.},

  doi          = {10.17188/1320808},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1320808

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