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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 in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.52–2.63 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 two equivalent YbSe7 pentagonal bipyramids, edges with two equivalent YbSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. There are a spread of Yb–Se bond distances ranging from 2.91–3.06 Å. In the second Yb3+ site, Yb3+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with two equivalent YbSe6 octahedra, corners with six equivalent YbSe7 pentagonal bipyramids, and edges with four equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Yb–Se bond distances ranging from 2.91–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mg2+ and three Yb3+ atoms. In the second Se2- site, Se2- is bonded to one Mg2+ and three Yb3+ atoms to form distorted SeYb3Mg trigonal pyramids that sharemore » corners with three equivalent SeYb4Mg trigonal bipyramids, corners with two equivalent SeYb3Mg trigonal pyramids, and edges with two equivalent SeYb4Mg trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and four Yb3+ atoms to form distorted SeYb4Mg trigonal bipyramids that share corners with four equivalent SeYb4Mg trigonal bipyramids, corners with three equivalent SeYb3Mg trigonal pyramids, and edges with two equivalent SeYb3Mg trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1232209
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:
1707648
DOI:
https://doi.org/10.17188/1707648

Citation Formats

The Materials Project. Materials Data on Yb2MgSe4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707648.
The Materials Project. Materials Data on Yb2MgSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1707648
The Materials Project. 2019. "Materials Data on Yb2MgSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1707648. https://www.osti.gov/servlets/purl/1707648. Pub date:Wed Jan 16 00:00:00 EST 2019
@article{osti_1707648,
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 in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.52–2.63 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 two equivalent YbSe7 pentagonal bipyramids, edges with two equivalent YbSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. There are a spread of Yb–Se bond distances ranging from 2.91–3.06 Å. In the second Yb3+ site, Yb3+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with two equivalent YbSe6 octahedra, corners with six equivalent YbSe7 pentagonal bipyramids, and edges with four equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Yb–Se bond distances ranging from 2.91–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mg2+ and three Yb3+ atoms. In the second Se2- site, Se2- is bonded to one Mg2+ and three Yb3+ atoms to form distorted SeYb3Mg trigonal pyramids that share corners with three equivalent SeYb4Mg trigonal bipyramids, corners with two equivalent SeYb3Mg trigonal pyramids, and edges with two equivalent SeYb4Mg trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and four Yb3+ atoms to form distorted SeYb4Mg trigonal bipyramids that share corners with four equivalent SeYb4Mg trigonal bipyramids, corners with three equivalent SeYb3Mg trigonal pyramids, and edges with two equivalent SeYb3Mg trigonal pyramids.},
doi = {10.17188/1707648},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}