Materials Data on Er2MgS4 by Materials Project

doi:10.17188/1740682

Title: Materials Data on Er2MgS4 by Materials Project

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Abstract

MgEr2S4 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 ErS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–S bond lengths are 2.51 Å. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent ErS6 octahedra. All Er–S bond lengths are 2.72 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Er3+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1232129

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; Er2MgS4; Er-Mg-S

OSTI Identifier:: 1740682

DOI:: https://doi.org/10.17188/1740682

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                    The Materials Project. Materials Data on Er2MgS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740682.

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                    The Materials Project. Materials Data on Er2MgS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740682

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                    The Materials Project. 2020.  
"Materials Data on Er2MgS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740682.  https://www.osti.gov/servlets/purl/1740682. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1740682,

  title        = {Materials Data on Er2MgS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgEr2S4 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 ErS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–S bond lengths are 2.51 Å. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent ErS6 octahedra. All Er–S bond lengths are 2.72 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Er3+ atoms.},

  doi          = {10.17188/1740682},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1740682

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Materials Data on Er2MgS4 by Materials Project

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MgEr2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six ErS6 octahedra and edges with three ErS6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Mg–S bond distances ranging from 2.39–2.48 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four ErS6more »« less
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Materials Data on Er2MgS4 by Materials Project

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MgEr2S4 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 four ErS6 octahedra, edges with four ErS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mg–S bond distances ranging from 2.58–2.66 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent MgS5 squaremore »« less
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MgEr2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgEr2S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent ErS6 octahedra, and corners with six ErS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Mg–S bond distances ranging from 2.44–2.48 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms tomore »« less

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