Materials Data on GdY(WO4)3 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1751316· OSTI ID:1751316

GdY(WO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.50 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.48 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.12 Å. In the second W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.12 Å. In the third W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.85 Å) W–O bond length. In the fourth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.85 Å) W–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Y3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Y3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Y3+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Y3+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two W6+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two W6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one W6+ 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: 1751316
• Report Number(s): mp-1224627
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-O-W-Y
GdY(WO4)3
crystal structure