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Title: Materials Data on Yb2MgSe4 by Materials Project

Abstract

MgYb2Se4 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 YbSe6 octahedra, edges with four YbSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mg–Se bond distances ranging from 2.69–2.90 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three equivalent YbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six YbSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 55–74°. There are a spread of Yb–Se bond distances ranging from 2.82–3.14 Å. In the second Yb3+ site, Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three equivalent YbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four YbSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 55–74°. There are a spread of Yb–Se bond distances ranging from 2.77–3.10 Å. There aremore » four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Yb3+ atoms to form SeYb2Mg3 square pyramids that share corners with two equivalent SeYb4 tetrahedra and edges with four equivalent SeYb2Mg3 square pyramids. In the second Se2- site, Se2- is bonded to four Yb3+ atoms to form SeYb4 tetrahedra that share corners with two equivalent SeYb2Mg3 square pyramids, corners with two equivalent SeYb4 tetrahedra, and edges with two equivalent SeYb4 tetrahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Yb3+ and one Se2- atom. The Se–Se bond length is 2.65 Å. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Mg2+, three Yb3+, and one Se2- atom.« less

Publication Date:
Other Number(s):
mp-1232206
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; Yb2MgSe4; Mg-Se-Yb
OSTI Identifier:
1685809
DOI:
https://doi.org/10.17188/1685809

Citation Formats

The Materials Project. Materials Data on Yb2MgSe4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685809.
The Materials Project. Materials Data on Yb2MgSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1685809
The Materials Project. 2019. "Materials Data on Yb2MgSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1685809. https://www.osti.gov/servlets/purl/1685809. Pub date:Wed Jan 16 00:00:00 EST 2019
@article{osti_1685809,
title = {Materials Data on Yb2MgSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgYb2Se4 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 YbSe6 octahedra, edges with four YbSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mg–Se bond distances ranging from 2.69–2.90 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three equivalent YbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six YbSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 55–74°. There are a spread of Yb–Se bond distances ranging from 2.82–3.14 Å. In the second Yb3+ site, Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three equivalent YbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four YbSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 55–74°. There are a spread of Yb–Se bond distances ranging from 2.77–3.10 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Yb3+ atoms to form SeYb2Mg3 square pyramids that share corners with two equivalent SeYb4 tetrahedra and edges with four equivalent SeYb2Mg3 square pyramids. In the second Se2- site, Se2- is bonded to four Yb3+ atoms to form SeYb4 tetrahedra that share corners with two equivalent SeYb2Mg3 square pyramids, corners with two equivalent SeYb4 tetrahedra, and edges with two equivalent SeYb4 tetrahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Yb3+ and one Se2- atom. The Se–Se bond length is 2.65 Å. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Mg2+, three Yb3+, and one Se2- atom.},
doi = {10.17188/1685809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}