Materials Data on Yb2MgS4 by Materials Project

doi:10.17188/1308005

Title: Materials Data on Yb2MgS4 by Materials Project

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Abstract

MgYb2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–S bond lengths are 2.47 Å. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent YbS6 octahedra. All Yb–S bond lengths are 2.78 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Yb3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-8272

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; Yb2MgS4; Mg-S-Yb

OSTI Identifier:: 1308005

DOI:: https://doi.org/10.17188/1308005

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                    The Materials Project. Materials Data on Yb2MgS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308005.

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                    The Materials Project. Materials Data on Yb2MgS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308005

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                    The Materials Project. 2020.  
"Materials Data on Yb2MgS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308005.  https://www.osti.gov/servlets/purl/1308005. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1308005,

  title        = {Materials Data on Yb2MgS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgYb2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–S bond lengths are 2.47 Å. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent YbS6 octahedra. All Yb–S bond lengths are 2.78 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Yb3+ atoms.},

  doi          = {10.17188/1308005},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1308005

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Materials Data on Yb2MgS4 by Materials Project

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MgYb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with two equivalent YbS6 octahedra, corners with four equivalent YbS5 trigonal bipyramids, an edgeedge with one YbS6 octahedra, edges with four equivalent MgS5 square pyramids, and an edgeedge with one YbS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are a spread of Mg–S bond distances ranging from 2.47–2.72 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6more »« less
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MgYb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mg–S bond distances ranging from 2.39–3.09 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.84–3.11 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing YbS6 pentagonal pyramids. There are a spread of Yb–S bondmore »« less
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