Materials Data on HfZrO4 by Materials Project
Abstract
HfZrO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with eight equivalent ZrO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Hf–O bond lengths are 2.10 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with eight equivalent HfO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are four shorter (2.12 Å) and two longer (2.14 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Hf4+ and one Zr4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-754478
- 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; HfZrO4; Hf-O-Zr
- OSTI Identifier:
- 1289441
- DOI:
- https://doi.org/10.17188/1289441
Citation Formats
The Materials Project. Materials Data on HfZrO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289441.
The Materials Project. Materials Data on HfZrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1289441
The Materials Project. 2020.
"Materials Data on HfZrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1289441. https://www.osti.gov/servlets/purl/1289441. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1289441,
title = {Materials Data on HfZrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {HfZrO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with eight equivalent ZrO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Hf–O bond lengths are 2.10 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with eight equivalent HfO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are four shorter (2.12 Å) and two longer (2.14 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Hf4+ and one Zr4+ atom.},
doi = {10.17188/1289441},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}