Materials Data on Y2TiO5 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1192568· OSTI ID:1192568

Y2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two equivalent YO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent YO7 hexagonal pyramids, edges with three equivalent YO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.34–2.37 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent YO7 hexagonal pyramids, edges with two equivalent YO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.39 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, corners with three equivalent YO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent YO7 hexagonal pyramids, and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two equivalent Ti4+ atoms to form distorted OY2Ti2 tetrahedra that share corners with six OY2Ti2 tetrahedra and edges with five OY4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Y3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OY3Ti tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with fourteen OY2Ti2 tetrahedra and edges with four OY4 tetrahedra. In the fifth O2- site, O2- is bonded to three Y3+ and one Ti4+ atom to form distorted OY3Ti tetrahedra that share corners with nine OY2Ti2 tetrahedra and edges with five OY4 tetrahedra.

• 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: 1192568
• Report Number(s): mp-17559
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Ti-Y
Y2TiO5
crystal structure