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Title: Materials Data on La2MgSe4 by Materials Project

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 » 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.« less

Authors:
Publication Date:
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

Citation Formats

The Materials Project. Materials Data on La2MgSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680748.
The Materials Project. Materials Data on La2MgSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1680748
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
@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 = {2020},
month = {4}
}