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Title: Materials Data on Yb3Se4 by Materials Project

Abstract

Yb3Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.90–3.22 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–84°. There are a spread of Yb–Se bond distances ranging from 2.85–3.08 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–84°. There are a spread of Yb–Se bond distances ranging from 2.86–3.00 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Yb+2.67+ and one Se2- atom. The Se–Se bond length is 2.65 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb+2.67+ and one Se2- atom. In the third Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of distorted cornermore » and edge-sharing SeYb5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of corner and edge-sharing SeYb5 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-542601
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; Yb3Se4; Se-Yb
OSTI Identifier:
1266592
DOI:
10.17188/1266592

Citation Formats

The Materials Project. Materials Data on Yb3Se4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266592.
The Materials Project. Materials Data on Yb3Se4 by Materials Project. United States. doi:10.17188/1266592.
The Materials Project. 2020. "Materials Data on Yb3Se4 by Materials Project". United States. doi:10.17188/1266592. https://www.osti.gov/servlets/purl/1266592. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1266592,
title = {Materials Data on Yb3Se4 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb3Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.90–3.22 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–84°. There are a spread of Yb–Se bond distances ranging from 2.85–3.08 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–84°. There are a spread of Yb–Se bond distances ranging from 2.86–3.00 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Yb+2.67+ and one Se2- atom. The Se–Se bond length is 2.65 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb+2.67+ and one Se2- atom. In the third Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of distorted corner and edge-sharing SeYb5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of corner and edge-sharing SeYb5 trigonal bipyramids.},
doi = {10.17188/1266592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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