Materials Data on Pr2MgS4 by Materials Project

doi:10.17188/1707377

Title: Materials Data on Pr2MgS4 by Materials Project

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Abstract

MgPr2S4 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 PrS6 octahedra and edges with three PrS6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–S bond distances ranging from 2.42–2.49 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with four equivalent PrS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four PrS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Pr–S bond distances ranging from 2.84–2.90 Å. In the second Pr3+ site, Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with eight PrS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent PrS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Pr–S bond distances ranging from 2.84–2.94 Å. There are three inequivalent S2- sites. In the first S2-more »« less

Authors:: The Materials Project

Publication Date:: Wed Jan 16 00:00:00 EST 2019

Other Number(s):: mp-1232087

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:: 1707377

DOI:: https://doi.org/10.17188/1707377

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                    The Materials Project. Materials Data on Pr2MgS4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707377.

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                    The Materials Project. Materials Data on Pr2MgS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707377

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                    The Materials Project. 2019.  
"Materials Data on Pr2MgS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707377.  https://www.osti.gov/servlets/purl/1707377. Pub date:Wed Jan 16 00:00:00 EST 2019

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@article{osti_1707377,

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

  author       = {The Materials Project},

  abstractNote = {MgPr2S4 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 PrS6 octahedra and edges with three PrS6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–S bond distances ranging from 2.42–2.49 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with four equivalent PrS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four PrS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Pr–S bond distances ranging from 2.84–2.90 Å. In the second Pr3+ site, Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with eight PrS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent PrS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Pr–S bond distances ranging from 2.84–2.94 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Pr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Pr3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Pr3+ atoms to form distorted corner-sharing SPr3Mg tetrahedra.},

  doi          = {10.17188/1707377},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jan 16 00:00:00 EST 2019},

  month        = {Wed Jan 16 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1707377

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Materials Data on Pr2MgS4 by Materials Project

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MgPr2S4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 PrS6 octahedra, and corners with six PrS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Mg–S bond distances ranging from 2.42–2.52 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form distorted MgS6 octahedra that share amore »« less
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MgPr2S4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one PrS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four PrS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four PrS6 octahedra, and edges with three PrS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Mg–S bond distances ranging from 2.52–3.00 Å. In the second Mg2+ site, Mg2+ is bondedmore »« less
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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.more »« less

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