Materials Data on PrMgS3 by Materials Project

doi:10.17188/1698500

Title: Materials Data on PrMgS3 by Materials Project

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Abstract

MgPrS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form distorted MgS6 octahedra that share corners with four equivalent PrS6 pentagonal pyramids, edges with three equivalent MgS6 octahedra, and edges with four equivalent PrS6 pentagonal pyramids. There are a spread of Mg–S bond distances ranging from 2.52–3.08 Å. Pr4+ is bonded to six S2- atoms to form distorted PrS6 pentagonal pyramids that share corners with four equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, an edgeedge with one PrS6 pentagonal pyramid, and a faceface with one PrS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Pr–S bond distances ranging from 2.80–2.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Pr4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Pr4+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-16

Other Number(s):: mp-1232298

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; PrMgS3; Mg-Pr-S

OSTI Identifier:: 1698500

DOI:: https://doi.org/10.17188/1698500

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                    The Materials Project. Materials Data on PrMgS3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1698500.

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                    The Materials Project. Materials Data on PrMgS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1698500

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                    The Materials Project. 2019.  
"Materials Data on PrMgS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1698500.  https://www.osti.gov/servlets/purl/1698500. Pub date:Wed Jan 16 00:00:00 EST 2019

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@article{osti_1698500,

  title        = {Materials Data on PrMgS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgPrS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form distorted MgS6 octahedra that share corners with four equivalent PrS6 pentagonal pyramids, edges with three equivalent MgS6 octahedra, and edges with four equivalent PrS6 pentagonal pyramids. There are a spread of Mg–S bond distances ranging from 2.52–3.08 Å. Pr4+ is bonded to six S2- atoms to form distorted PrS6 pentagonal pyramids that share corners with four equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, an edgeedge with one PrS6 pentagonal pyramid, and a faceface with one PrS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Pr–S bond distances ranging from 2.80–2.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Pr4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Pr4+ atoms.},

  doi          = {10.17188/1698500},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1698500

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