Materials Data on Pr2MgS4 by Materials Project

doi:10.17188/1681666

Title: Materials Data on Pr2MgS4 by Materials Project

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Abstract

MgPr2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a trigonal pyramidal geometry to four S2- atoms. There are one shorter (2.33 Å) and three longer (2.42 Å) Mg–S bond lengths. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.26 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.72–3.02 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Pr3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Pr3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Pr3+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1232137

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; Pr2MgS4; Mg-Pr-S

OSTI Identifier:: 1681666

DOI:: https://doi.org/10.17188/1681666

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                    The Materials Project. Materials Data on Pr2MgS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681666.

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                    The Materials Project. Materials Data on Pr2MgS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681666

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                    The Materials Project. 2020.  
"Materials Data on Pr2MgS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681666.  https://www.osti.gov/servlets/purl/1681666. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1681666,

  title        = {Materials Data on Pr2MgS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgPr2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a trigonal pyramidal geometry to four S2- atoms. There are one shorter (2.33 Å) and three longer (2.42 Å) Mg–S bond lengths. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.26 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.72–3.02 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Pr3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Pr3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Pr3+ atoms.},

  doi          = {10.17188/1681666},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1681666

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