Materials Data on Sr3Mn2Cu2S2O5 by Materials Project

doi:10.17188/1339663

Title: Materials Data on Sr3Mn2Cu2S2O5 by Materials Project

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Abstract

Sr3Mn2Cu2S2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO5 square pyramids. There are four shorter (2.79 Å) and eight longer (2.98 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.20 Å. All Sr–O bond lengths are 2.52 Å. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. All Mn–O bond lengths are 1.99 Å. Cu2+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Cu2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Tue May 09 00:00:00 EDT 2017

Other Number(s):: mvc-3215

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; Sr3Mn2Cu2S2O5; Cu-Mn-O-S-Sr

OSTI Identifier:: 1339663

DOI:: https://doi.org/10.17188/1339663

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                    The Materials Project. Materials Data on Sr3Mn2Cu2S2O5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1339663.

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                    The Materials Project. Materials Data on Sr3Mn2Cu2S2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1339663

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                    The Materials Project. 2017.  
"Materials Data on Sr3Mn2Cu2S2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1339663.  https://www.osti.gov/servlets/purl/1339663. Pub date:Tue May 09 00:00:00 EDT 2017

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@article{osti_1339663,

  title        = {Materials Data on Sr3Mn2Cu2S2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr3Mn2Cu2S2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO5 square pyramids. There are four shorter (2.79 Å) and eight longer (2.98 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.20 Å. All Sr–O bond lengths are 2.52 Å. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. All Mn–O bond lengths are 1.99 Å. Cu2+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Cu2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1339663},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue May 09 00:00:00 EDT 2017},

  month        = {Tue May 09 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1339663

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