Materials Data on Er2TiO5 by Materials Project
Er2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with two equivalent ErO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with five ErO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.26–2.36 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with two equivalent ErO7 hexagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with seven ErO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.33–2.35 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four ErO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with four ErO7 hexagonal pyramids. 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 four Er3+ atoms to form OEr4 tetrahedra that share corners with fourteen OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with nine OEr4 tetrahedra and edges with five OEr2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with nine OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to two Er3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Ti2 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:
- 1302628
- Report Number(s):
- mp-774567
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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