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Title: Materials Data on Yb2(SeO4)3 by Materials Project

Abstract

Yb2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.28–2.33 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.34 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There is one shorter (1.66 Å) and three longer (1.67 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–41°. All Se–O bond lengths are 1.67 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four YbO6 octahedra.more » The corner-sharing octahedra tilt angles range from 25–41°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-649509
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; Yb2(SeO4)3; O-Se-Yb
OSTI Identifier:
1280896
DOI:
10.17188/1280896

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Yb2(SeO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280896.
Persson, Kristin, & Project, Materials. Materials Data on Yb2(SeO4)3 by Materials Project. United States. doi:10.17188/1280896.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Yb2(SeO4)3 by Materials Project". United States. doi:10.17188/1280896. https://www.osti.gov/servlets/purl/1280896. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280896,
title = {Materials Data on Yb2(SeO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Yb2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.28–2.33 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.34 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There is one shorter (1.66 Å) and three longer (1.67 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–41°. All Se–O bond lengths are 1.67 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom.},
doi = {10.17188/1280896},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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