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Title: Materials Data on La2MgSe4 by Materials Project

Abstract

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 square pyramids, edges with six LaSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of La–Se bond distances ranging from 2.94–3.09 Å. In the second 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 square pyramids, edges with four LaSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of La–Se bond distances ranging from 2.90–3.13 Å. There aremore » four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing SeLa2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three La3+ atoms to form SeLa3Mg2 square pyramids that share corners with two equivalent SeLa2Mg3 square pyramids and edges with five SeLa3Mg2 square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1232040
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:
1747820
DOI:
https://doi.org/10.17188/1747820

Citation Formats

The Materials Project. Materials Data on La2MgSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747820.
The Materials Project. Materials Data on La2MgSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1747820
The Materials Project. 2020. "Materials Data on La2MgSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1747820. https://www.osti.gov/servlets/purl/1747820. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747820,
title = {Materials Data on La2MgSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {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 square pyramids, edges with six LaSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of La–Se bond distances ranging from 2.94–3.09 Å. In the second 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 square pyramids, edges with four LaSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of La–Se bond distances ranging from 2.90–3.13 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing SeLa2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three La3+ atoms to form SeLa3Mg2 square pyramids that share corners with two equivalent SeLa2Mg3 square pyramids and edges with five SeLa3Mg2 square pyramids.},
doi = {10.17188/1747820},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}