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Title: Materials Data on HfO2 by Materials Project

Abstract

HfO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Hf–O bond distances ranging from 2.14–2.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to five equivalent Hf4+ atoms.

Publication Date:
Other Number(s):
mp-741
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; HfO2; Hf-O
OSTI Identifier:
1287952
DOI:
10.17188/1287952

Citation Formats

The Materials Project. Materials Data on HfO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287952.
The Materials Project. Materials Data on HfO2 by Materials Project. United States. doi:10.17188/1287952.
The Materials Project. 2020. "Materials Data on HfO2 by Materials Project". United States. doi:10.17188/1287952. https://www.osti.gov/servlets/purl/1287952. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1287952,
title = {Materials Data on HfO2 by Materials Project},
author = {The Materials Project},
abstractNote = {HfO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Hf–O bond distances ranging from 2.14–2.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to five equivalent Hf4+ atoms.},
doi = {10.17188/1287952},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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