Materials Data on SrCa2Sc6O12 by Materials Project

doi:10.17188/1707579

Title: Materials Data on SrCa2Sc6O12 by Materials Project

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Abstract

SrCa2Sc6O12 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.66 Å. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.38 Å. Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sc–O bond distances ranging from 2.10–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Sc3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent Sc3+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1218492

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; SrCa2Sc6O12; Ca-O-Sc-Sr

OSTI Identifier:: 1707579

DOI:: https://doi.org/10.17188/1707579

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                    The Materials Project. Materials Data on SrCa2Sc6O12 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707579.

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                    The Materials Project. Materials Data on SrCa2Sc6O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707579

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                    The Materials Project. 2019.  
"Materials Data on SrCa2Sc6O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707579.  https://www.osti.gov/servlets/purl/1707579. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1707579,

  title        = {Materials Data on SrCa2Sc6O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrCa2Sc6O12 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.66 Å. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.38 Å. Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sc–O bond distances ranging from 2.10–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Sc3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent Sc3+ atoms.},

  doi          = {10.17188/1707579},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1707579

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