Materials Data on Y2HfO5 by Materials Project
Abstract
Y2HfO5 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.62 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent HfO6 octahedra, and edges with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Y–O bond distances ranging from 2.21–2.40 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent YO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Hf–O bond distances ranging from 1.99–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with ten OY4 tetrahedra and edges with three OY3Hf tetrahedra. In the second O2- site, O2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-772823
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Y2HfO5; Hf-O-Y
- OSTI Identifier:
- 1301496
- DOI:
- https://doi.org/10.17188/1301496
Citation Formats
The Materials Project. Materials Data on Y2HfO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301496.
The Materials Project. Materials Data on Y2HfO5 by Materials Project. United States. doi:https://doi.org/10.17188/1301496
The Materials Project. 2020.
"Materials Data on Y2HfO5 by Materials Project". United States. doi:https://doi.org/10.17188/1301496. https://www.osti.gov/servlets/purl/1301496. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1301496,
title = {Materials Data on Y2HfO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2HfO5 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.62 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent HfO6 octahedra, and edges with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Y–O bond distances ranging from 2.21–2.40 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent YO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Hf–O bond distances ranging from 1.99–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with ten OY4 tetrahedra and edges with three OY3Hf tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms. In the third O2- site, O2- is bonded to three Y3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OY3Hf tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Y3+ and one Hf4+ atom to form a mixture of edge and corner-sharing OY3Hf tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Hf4+ atom.},
doi = {10.17188/1301496},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}