Materials Data on La2MgSe4 by Materials Project

doi:10.17188/1680748

Title: Materials Data on La2MgSe4 by Materials Project

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Abstract

MgLa2Se4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with six LaSe6 octahedra and edges with three LaSe6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–Se bond distances ranging from 2.55–2.62 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with four equivalent LaSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, edges with four LaSe6 octahedra, and edges with two equivalent MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are four shorter (3.00 Å) and two longer (3.05 Å) La–Se bond lengths. In the second La3+ site, La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with eight LaSe6 octahedra, corners with four equivalent MgSe4 tetrahedra, edges with two equivalent LaSe6 octahedra, and an edgeedge with one MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of La–Se bond distances ranging from 2.98–3.07 Å. There are three inequivalent Se2- sites. In themore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1232041

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; La2MgSe4; La-Mg-Se

OSTI Identifier:: 1680748

DOI:: https://doi.org/10.17188/1680748

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                    The Materials Project. Materials Data on La2MgSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680748.

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                    The Materials Project. Materials Data on La2MgSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680748

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                    The Materials Project. 2020.  
"Materials Data on La2MgSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680748.  https://www.osti.gov/servlets/purl/1680748. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1680748,

  title        = {Materials Data on La2MgSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgLa2Se4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with six LaSe6 octahedra and edges with three LaSe6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–Se bond distances ranging from 2.55–2.62 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with four equivalent LaSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, edges with four LaSe6 octahedra, and edges with two equivalent MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are four shorter (3.00 Å) and two longer (3.05 Å) La–Se bond lengths. In the second La3+ site, La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with eight LaSe6 octahedra, corners with four equivalent MgSe4 tetrahedra, edges with two equivalent LaSe6 octahedra, and an edgeedge with one MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of La–Se bond distances ranging from 2.98–3.07 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three La3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three La3+ atoms. In the third Se2- site, Se2- is bonded to one Mg2+ and three La3+ atoms to form distorted corner-sharing SeLa3Mg tetrahedra.},

  doi          = {10.17188/1680748},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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Materials Data on La2MgSe4 by Materials Project

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MgLa2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four equivalent Se2- atoms. All Mg–Se bond lengths are 2.77 Å. La3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of La–Se bond distances ranging from 2.94–3.40 Å. Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four equivalent La3+ atoms.
Materials Data on La2MgSe4 by Materials Project

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MgLa2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–Se bond lengths are 2.67 Å. La3+ is bonded to six equivalent Se2- atoms to form LaSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent LaSe6 octahedra. All La–Se bond lengths are 3.02 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent La3+more » atoms.« less
Materials Data on La2MgSe4 by Materials Project

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MgLa2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four LaSe6 octahedra, edges with four LaSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mg–Se bond distances ranging from 2.65–2.81 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with three equivalent LaSe6 octahedra, corners with two equivalent MgSe5 squaremore »« less
Materials Data on La2MgSe4 by Materials Project

Dataset The Materials Project

MgLa2Se4 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 Se2- atoms to form MgSe6 octahedra that share a cornercorner with one LaSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four LaSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four LaSe6 octahedra, and edges with three LaSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Mg–Se bond distances ranging from 2.66–3.17 Å. In the second Mg2+ site, Mg2+ is bondedmore »« less
Materials Data on La2MgSe4 by Materials Project

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MgLa2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgLa2Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent LaSe6 octahedra, and corners with six LaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Mg–Se bond distances ranging from 2.56–2.62 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms tomore »« less

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