Materials Data on Pr3MnGaS7 by Materials Project

doi:10.17188/1722222

Title: Materials Data on Pr3MnGaS7 by Materials Project

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Abstract

Pr3MnGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.47 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.56 Å) and three longer (2.63 Å) Mn–S bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.30 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ga3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1191521

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; Pr3MnGaS7; Ga-Mn-Pr-S

OSTI Identifier:: 1722222

DOI:: https://doi.org/10.17188/1722222

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                    The Materials Project. Materials Data on Pr3MnGaS7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722222.

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                    The Materials Project. Materials Data on Pr3MnGaS7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722222

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                    The Materials Project. 2020.  
"Materials Data on Pr3MnGaS7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722222.  https://www.osti.gov/servlets/purl/1722222. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1722222,

  title        = {Materials Data on Pr3MnGaS7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr3MnGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.47 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.56 Å) and three longer (2.63 Å) Mn–S bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.30 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ga3+ atom.},

  doi          = {10.17188/1722222},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1722222

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