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Title: Materials Data on La2MgS4 by Materials Project

Abstract

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 square pyramids, edges with six LaS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of La–S bond distances ranging from 2.82–2.96 Å. In the second 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 square pyramids, edges with four LaS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of La–S bond distances ranging from 2.77–3.00 Å. There aremore » four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent La3+ atoms to form a mixture of corner and edge-sharing SLa2Mg3 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three La3+ atoms to form SLa3Mg2 square pyramids that share corners with two equivalent SLa2Mg3 square pyramids and edges with five SLa3Mg2 square pyramids.« less

Publication Date:
Other Number(s):
mp-1232243
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La2MgS4; La-Mg-S
OSTI Identifier:
1664156
DOI:
https://doi.org/10.17188/1664156

Citation Formats

The Materials Project. Materials Data on La2MgS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664156.
The Materials Project. Materials Data on La2MgS4 by Materials Project. United States. doi:https://doi.org/10.17188/1664156
The Materials Project. 2020. "Materials Data on La2MgS4 by Materials Project". United States. doi:https://doi.org/10.17188/1664156. https://www.osti.gov/servlets/purl/1664156. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1664156,
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 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 square pyramids, edges with six LaS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of La–S bond distances ranging from 2.82–2.96 Å. In the second 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 square pyramids, edges with four LaS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of La–S bond distances ranging from 2.77–3.00 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent La3+ atoms to form a mixture of corner and edge-sharing SLa2Mg3 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three La3+ atoms to form SLa3Mg2 square pyramids that share corners with two equivalent SLa2Mg3 square pyramids and edges with five SLa3Mg2 square pyramids.},
doi = {10.17188/1664156},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}