Materials Data on YTiO3 by Materials Project

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

DOI:https://doi.org/10.17188/1320571· OSTI ID:1320571

YTiO3 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 2.27–2.54 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent TiO5 trigonal bipyramids and edges with three equivalent TiO5 trigonal bipyramids. There are six shorter (2.31 Å) and one longer (2.37 Å) Y–O bond lengths. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent TiO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Ti3+ atoms to form distorted OYTi3 trigonal pyramids that share corners with six equivalent OY3Ti tetrahedra, corners with six OYTi3 trigonal pyramids, and edges with three equivalent OY3Ti tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ti3+ atoms to form distorted OYTi3 trigonal pyramids that share corners with six equivalent OY3Ti tetrahedra, corners with six equivalent OYTi3 trigonal pyramids, and edges with three equivalent OY3Ti tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Ti3+ atom to form distorted OY3Ti tetrahedra that share corners with ten OY3Ti tetrahedra, corners with four equivalent OYTi3 trigonal pyramids, edges with three equivalent OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Ti3+ atom to form OY3Ti tetrahedra that share corners with ten OY3Ti tetrahedra, corners with two equivalent OYTi3 trigonal pyramids, edges with three equivalent OY3Ti tetrahedra, and edges with two equivalent OYTi3 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: 1320571
• Report Number(s): mvc-3431
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Ti-Y
YTiO3
crystal structure