Materials Data on YWO3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1320710· OSTI ID:1320710

YWO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.64 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.56 Å. W3+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 2.10–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent W3+ atoms to form distorted OYW3 trigonal pyramids that share corners with six equivalent OY3W tetrahedra, corners with six OYW3 trigonal pyramids, and edges with three equivalent OY3W tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent W3+ atoms to form distorted OYW3 trigonal pyramids that share corners with six equivalent OY3W tetrahedra, corners with six equivalent OYW3 trigonal pyramids, and edges with three equivalent OY3W tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one W3+ atom to form OY3W tetrahedra that share corners with ten OY3W tetrahedra, corners with four equivalent OYW3 trigonal pyramids, edges with three equivalent OY3W tetrahedra, and an edgeedge with one OYW3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one W3+ atom to form OY3W tetrahedra that share corners with ten OY3W tetrahedra, corners with two equivalent OYW3 trigonal pyramids, edges with three equivalent OY3W tetrahedra, and edges with two equivalent OYW3 trigonal pyramids.

• 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: 1320710
• Report Number(s): mvc-3772
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-W-Y
YWO3
crystal structure