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Title: Materials Data on Ca2HfO4 by Materials Project

Abstract

Ca2HfO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.86 Å. Hf4+ is bonded to six O2- atoms to form edge-sharing HfO6 octahedra. There are two shorter (2.07 Å) and four longer (2.14 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OCa4Hf trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Hf4+ atoms.

Publication Date:
Other Number(s):
mp-752413
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; Ca2HfO4; Ca-Hf-O
OSTI Identifier:
1288542
DOI:
https://doi.org/10.17188/1288542

Citation Formats

The Materials Project. Materials Data on Ca2HfO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288542.
The Materials Project. Materials Data on Ca2HfO4 by Materials Project. United States. doi:https://doi.org/10.17188/1288542
The Materials Project. 2020. "Materials Data on Ca2HfO4 by Materials Project". United States. doi:https://doi.org/10.17188/1288542. https://www.osti.gov/servlets/purl/1288542. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1288542,
title = {Materials Data on Ca2HfO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2HfO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.86 Å. Hf4+ is bonded to six O2- atoms to form edge-sharing HfO6 octahedra. There are two shorter (2.07 Å) and four longer (2.14 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OCa4Hf trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Hf4+ atoms.},
doi = {10.17188/1288542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}