Materials Data on Sr2CaMoO6 by Materials Project

doi:10.17188/1193938

Title: Materials Data on Sr2CaMoO6 by Materials Project

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Abstract

Sr2CaMoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.95 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are four shorter (2.32 Å) and two longer (2.34 Å) Ca–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There is two shorter (1.95 Å) and four longer (1.96 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one Mo6+ atom to form distorted corner-sharing OSr2CaMo tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Mo6+ atom.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-19116

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; Sr2CaMoO6; Ca-Mo-O-Sr

OSTI Identifier:: 1193938

DOI:: https://doi.org/10.17188/1193938

Citation Formats


                    The Materials Project. Materials Data on Sr2CaMoO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193938.

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                    The Materials Project. Materials Data on Sr2CaMoO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193938

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                    The Materials Project. 2020.  
"Materials Data on Sr2CaMoO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193938.  https://www.osti.gov/servlets/purl/1193938. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1193938,

  title        = {Materials Data on Sr2CaMoO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2CaMoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.95 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are four shorter (2.32 Å) and two longer (2.34 Å) Ca–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There is two shorter (1.95 Å) and four longer (1.96 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one Mo6+ atom to form distorted corner-sharing OSr2CaMo tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Mo6+ atom.},

  doi          = {10.17188/1193938},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1193938

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