Materials Data on Yb2(SeO4)3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1280896· OSTI ID:1280896

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1280896
• Report Number(s): mp-649509
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Se-Yb
Yb2(SeO4)3
crystal structure