Materials Data on Y2MgSe4 by Materials Project

doi:10.17188/1729147

Title: Materials Data on Y2MgSe4 by Materials Project

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Abstract

MgY2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent YSe6 octahedra and a faceface with one YSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–66°. There are a spread of Mg–Se bond distances ranging from 2.47–2.65 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.80–3.20 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form distorted YSe6 octahedra that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent YSe6 octahedra, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Y–Se bond distances ranging from 2.69–2.98 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Y3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Y3+ atoms. In the third Se2- site, Se2- is bonded in a rectangularmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1232307

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; Y2MgSe4; Mg-Se-Y

OSTI Identifier:: 1729147

DOI:: https://doi.org/10.17188/1729147

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                    The Materials Project. Materials Data on Y2MgSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729147.

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                    The Materials Project. Materials Data on Y2MgSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729147

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                    The Materials Project. 2020.  
"Materials Data on Y2MgSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729147.  https://www.osti.gov/servlets/purl/1729147. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1729147,

  title        = {Materials Data on Y2MgSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgY2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent YSe6 octahedra and a faceface with one YSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–66°. There are a spread of Mg–Se bond distances ranging from 2.47–2.65 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.80–3.20 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form distorted YSe6 octahedra that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent YSe6 octahedra, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Y–Se bond distances ranging from 2.69–2.98 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Y3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Y3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Y3+ atoms.},

  doi          = {10.17188/1729147},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1729147

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Materials Data on Y2MgSe4 by Materials Project

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