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Title: Materials Data on HfZrO4 by Materials Project

Abstract

HfZrO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Hf–O bond distances ranging from 2.09–2.11 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–O bond distances ranging from 2.12–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hf4+ and one Zr4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Hf4+ and two equivalent Zr4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-754134
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:
1289259
DOI:
https://doi.org/10.17188/1289259

Citation Formats

The Materials Project. Materials Data on HfZrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289259.
The Materials Project. Materials Data on HfZrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1289259
The Materials Project. 2020. "Materials Data on HfZrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1289259. https://www.osti.gov/servlets/purl/1289259. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1289259,
title = {Materials Data on HfZrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {HfZrO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Hf–O bond distances ranging from 2.09–2.11 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–O bond distances ranging from 2.12–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hf4+ and one Zr4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Hf4+ and two equivalent Zr4+ atoms.},
doi = {10.17188/1289259},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}