Materials Data on Ca2Os2O7 by Materials Project

doi:10.17188/1203611

Title: Materials Data on Ca2Os2O7 by Materials Project

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Abstract

Ca2Os2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent OsO6 octahedra, and edges with six OsO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.24–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.76 Å) Ca–O bond lengths. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.92 Å) and four longer (1.96 Å) Os–O bond length. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with four equivalent OsO6 octahedra, and edgesmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-2923

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; Ca2Os2O7; Ca-O-Os

OSTI Identifier:: 1203611

DOI:: https://doi.org/10.17188/1203611

Citation Formats


                    The Materials Project. Materials Data on Ca2Os2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203611.

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                    The Materials Project. Materials Data on Ca2Os2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203611

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                    The Materials Project. 2020.  
"Materials Data on Ca2Os2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203611.  https://www.osti.gov/servlets/purl/1203611. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1203611,

  title        = {Materials Data on Ca2Os2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Os2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent OsO6 octahedra, and edges with six OsO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.24–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.76 Å) Ca–O bond lengths. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.92 Å) and four longer (1.96 Å) Os–O bond length. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with four equivalent OsO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There is four shorter (1.96 Å) and two longer (1.99 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Os5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two equivalent Os5+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing OCa3Os tetrahedra.},

  doi          = {10.17188/1203611},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203611

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