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Title: Materials Data on Tb2MgSe4 by Materials Project

Abstract

MgTb2Se4 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 TbSe6 octahedra, edges with four TbSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–Se bond distances ranging from 2.66–2.76 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with three equivalent TbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six TbSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tb–Se bond distances ranging from 2.84–2.96 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with three equivalent TbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four TbSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tb–Se bond distances ranging from 2.78–2.98 Å. There are fourmore » inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Tb3+ atoms to form a mixture of edge and corner-sharing SeTb2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Tb3+ atoms to form SeTb3Mg2 square pyramids that share corners with two equivalent SeTb2Mg3 square pyramids and edges with five SeTb3Mg2 square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1232286
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; Tb2MgSe4; Mg-Se-Tb
OSTI Identifier:
1683652
DOI:
https://doi.org/10.17188/1683652

Citation Formats

The Materials Project. Materials Data on Tb2MgSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683652.
The Materials Project. Materials Data on Tb2MgSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1683652
The Materials Project. 2020. "Materials Data on Tb2MgSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1683652. https://www.osti.gov/servlets/purl/1683652. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1683652,
title = {Materials Data on Tb2MgSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTb2Se4 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 TbSe6 octahedra, edges with four TbSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–Se bond distances ranging from 2.66–2.76 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with three equivalent TbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six TbSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tb–Se bond distances ranging from 2.84–2.96 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with three equivalent TbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four TbSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tb–Se bond distances ranging from 2.78–2.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Tb3+ atoms to form a mixture of edge and corner-sharing SeTb2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Tb3+ atoms to form SeTb3Mg2 square pyramids that share corners with two equivalent SeTb2Mg3 square pyramids and edges with five SeTb3Mg2 square pyramids.},
doi = {10.17188/1683652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}