Materials Data on La2MgS4 by Materials Project

doi:10.17188/1698904

Title: Materials Data on La2MgS4 by Materials Project

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Abstract

MgLa2S4 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 a spread of Mg–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.27 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.73–3.06 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 La3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two La3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three La3+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-1232364

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; La2MgS4; La-Mg-S

OSTI Identifier:: 1698904

DOI:: https://doi.org/10.17188/1698904

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                    The Materials Project. Materials Data on La2MgS4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1698904.

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                    The Materials Project. Materials Data on La2MgS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1698904

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                    The Materials Project. 2019.  
"Materials Data on La2MgS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1698904.  https://www.osti.gov/servlets/purl/1698904. Pub date:Wed Jan 16 00:00:00 EST 2019

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@article{osti_1698904,

  title        = {Materials Data on La2MgS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgLa2S4 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 a spread of Mg–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.27 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.73–3.06 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 La3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two La3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three La3+ atoms.},

  doi          = {10.17188/1698904},

  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/10.17188/1698904

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Materials Data on La2MgS4 by Materials Project

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MgLa2S4 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 LaS6 octahedra, edges with four LaS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mg–S bond distances ranging from 2.52–2.70 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six S2- atoms to form LaS6 octahedra that share corners with three equivalent LaS6 octahedra, corners with two equivalent MgS5 squaremore »« less
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MgLa2S4 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 LaS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four LaS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four LaS6 octahedra, and edges with three LaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Mg–S bond distances ranging from 2.54–3.05 Å. In the second Mg2+ site, Mg2+ is bondedmore »« less
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