Materials Data on Yb2W8(SO4)3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1664223· OSTI ID:1664223

(W)2Yb2W6(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight tungsten molecules and two Yb2W6(SO4)3 sheets oriented in the (1, 0, 0) direction. In each Yb2W6(SO4)3 sheet, Yb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Yb–O bond distances ranging from 2.22–2.58 Å. There are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.33 Å. In the second W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.28 Å. In the third W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.11 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W3+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+, one W3+, and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one S2- 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: 1664223
• Report Number(s): mp-1209727
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-S-W-Yb
Yb2W8(SO4)3
crystal structure