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Title: Materials Data on Lu2MgSe4 by Materials Project

Abstract

MgLu2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to seven Se2- atoms to form distorted MgSe7 pentagonal bipyramids that share corners with eight LuSe6 octahedra, edges with five LuSe6 octahedra, edges with two equivalent MgSe7 pentagonal bipyramids, and faces with two equivalent MgSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–65°. There are a spread of Mg–Se bond distances ranging from 2.79–3.17 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with three equivalent LuSe6 octahedra, corners with four equivalent MgSe7 pentagonal bipyramids, edges with six LuSe6 octahedra, and an edgeedge with one MgSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Lu–Se bond distances ranging from 2.77–2.90 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with three equivalent LuSe6 octahedra, corners with four equivalent MgSe7 pentagonal bipyramids, edges with four LuSe6 octahedra, and edges with four equivalent MgSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Lu–Semore » bond distances ranging from 2.79–2.83 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Lu3+ atoms to form a mixture of corner and edge-sharing SeLu2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Mg2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing SeLu3Mg2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Lu3+ atoms to form SeLu3Mg2 square pyramids that share corners with two equivalent SeLu2Mg3 square pyramids, corners with two equivalent SeLu3Mg2 trigonal bipyramids, edges with five SeLu3Mg2 square pyramids, and edges with three equivalent SeLu3Mg2 trigonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1232254
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; Lu2MgSe4; Lu-Mg-Se
OSTI Identifier:
1737988
DOI:
https://doi.org/10.17188/1737988

Citation Formats

The Materials Project. Materials Data on Lu2MgSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1737988.
The Materials Project. Materials Data on Lu2MgSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1737988
The Materials Project. 2020. "Materials Data on Lu2MgSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1737988. https://www.osti.gov/servlets/purl/1737988. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1737988,
title = {Materials Data on Lu2MgSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgLu2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to seven Se2- atoms to form distorted MgSe7 pentagonal bipyramids that share corners with eight LuSe6 octahedra, edges with five LuSe6 octahedra, edges with two equivalent MgSe7 pentagonal bipyramids, and faces with two equivalent MgSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–65°. There are a spread of Mg–Se bond distances ranging from 2.79–3.17 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with three equivalent LuSe6 octahedra, corners with four equivalent MgSe7 pentagonal bipyramids, edges with six LuSe6 octahedra, and an edgeedge with one MgSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Lu–Se bond distances ranging from 2.77–2.90 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with three equivalent LuSe6 octahedra, corners with four equivalent MgSe7 pentagonal bipyramids, edges with four LuSe6 octahedra, and edges with four equivalent MgSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Lu–Se bond distances ranging from 2.79–2.83 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Lu3+ atoms to form a mixture of corner and edge-sharing SeLu2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Mg2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing SeLu3Mg2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Lu3+ atoms to form SeLu3Mg2 square pyramids that share corners with two equivalent SeLu2Mg3 square pyramids, corners with two equivalent SeLu3Mg2 trigonal bipyramids, edges with five SeLu3Mg2 square pyramids, and edges with three equivalent SeLu3Mg2 trigonal bipyramids.},
doi = {10.17188/1737988},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}