Materials Data on Sr2GaCuSO3 by Materials Project

doi:10.17188/1313209

Title: Materials Data on Sr2GaCuSO3 by Materials Project

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Abstract

Sr2CuGaO3S crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.13 Å. All Sr–O bond lengths are 2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. Ga3+ is bonded to five O2- atoms to form corner-sharing GaO5 square pyramids. There is one shorter (1.90 Å) and four longer (1.99 Å) Ga–O bond length. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OSr5Ga octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 6-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-9425

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; Sr2GaCuSO3; Cu-Ga-O-S-Sr

OSTI Identifier:: 1313209

DOI:: https://doi.org/10.17188/1313209

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                    The Materials Project. Materials Data on Sr2GaCuSO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313209.

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                    The Materials Project. Materials Data on Sr2GaCuSO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313209

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                    The Materials Project. 2020.  
"Materials Data on Sr2GaCuSO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313209.  https://www.osti.gov/servlets/purl/1313209. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1313209,

  title        = {Materials Data on Sr2GaCuSO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2CuGaO3S crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.13 Å. All Sr–O bond lengths are 2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. Ga3+ is bonded to five O2- atoms to form corner-sharing GaO5 square pyramids. There is one shorter (1.90 Å) and four longer (1.99 Å) Ga–O bond length. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OSr5Ga octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ga3+ atoms.},

  doi          = {10.17188/1313209},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1313209

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