Materials Data on Ba2CuSi2O7 by Materials Project

doi:10.17188/1271668

Title: Materials Data on Ba2CuSi2O7 by Materials Project

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Abstract

Ba2CuSi2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.06 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent CuO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+more » atom.« less

Authors:: The Materials Project

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

Other Number(s):: mp-560805

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; Ba2CuSi2O7; Ba-Cu-O-Si

OSTI Identifier:: 1271668

DOI:: https://doi.org/10.17188/1271668

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                    The Materials Project. Materials Data on Ba2CuSi2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271668.

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                    The Materials Project. Materials Data on Ba2CuSi2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271668

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                    The Materials Project. 2020.  
"Materials Data on Ba2CuSi2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271668.  https://www.osti.gov/servlets/purl/1271668. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1271668,

  title        = {Materials Data on Ba2CuSi2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2CuSi2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.06 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent CuO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom.},

  doi          = {10.17188/1271668},

  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/10.17188/1271668

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