Materials Data on Dy2TiO5 by Materials Project
Dy2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share corners with two equivalent DyO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent DyO7 hexagonal pyramids, edges with three equivalent DyO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.34–2.37 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent DyO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent DyO7 hexagonal pyramids, edges with two equivalent DyO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.28–2.39 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid, corners with three equivalent DyO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent DyO7 hexagonal pyramids, and edges with two equivalent DyO7 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 three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with nine ODy3Ti tetrahedra and edges with five ODy4 tetrahedra. In the second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with fourteen ODy3Ti tetrahedra and edges with four ODy4 tetrahedra. In the third O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with six ODy3Ti tetrahedra and edges with five ODy4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with nine ODy3Ti tetrahedra and edges with four ODy2Ti2 tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1300110
- Report Number(s):
- mp-770816
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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