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Title: Materials Data on Ho2Hf2O5 by Materials Project

Abstract

Ho2Hf2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All Ho–O bond lengths are 2.82 Å. In the second Ho site, Ho is bonded to twelve O atoms to form HoO12 cuboctahedra that share corners with four equivalent HoO12 cuboctahedra, faces with four equivalent HoO12 cuboctahedra, and faces with eight equivalent HfO5 square pyramids. There are eight shorter (2.71 Å) and four longer (2.90 Å) Ho–O bond lengths. Hf is bonded to five O atoms to form HfO5 square pyramids that share corners with five equivalent HfO5 square pyramids and faces with four equivalent HoO12 cuboctahedra. There are four shorter (2.07 Å) and one longer (2.08 Å) Hf–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four Ho and two equivalent Hf atoms to form a mixture of distorted edge, face, and corner-sharing OHo4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O site, O is bonded in a linear geometry to four equivalent Ho and two equivalent Hfmore » atoms.« less

Publication Date:
Other Number(s):
mp-1184674
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; Ho2Hf2O5; Hf-Ho-O
OSTI Identifier:
1664356
DOI:
https://doi.org/10.17188/1664356

Citation Formats

The Materials Project. Materials Data on Ho2Hf2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664356.
The Materials Project. Materials Data on Ho2Hf2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1664356
The Materials Project. 2020. "Materials Data on Ho2Hf2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1664356. https://www.osti.gov/servlets/purl/1664356. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1664356,
title = {Materials Data on Ho2Hf2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ho2Hf2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All Ho–O bond lengths are 2.82 Å. In the second Ho site, Ho is bonded to twelve O atoms to form HoO12 cuboctahedra that share corners with four equivalent HoO12 cuboctahedra, faces with four equivalent HoO12 cuboctahedra, and faces with eight equivalent HfO5 square pyramids. There are eight shorter (2.71 Å) and four longer (2.90 Å) Ho–O bond lengths. Hf is bonded to five O atoms to form HfO5 square pyramids that share corners with five equivalent HfO5 square pyramids and faces with four equivalent HoO12 cuboctahedra. There are four shorter (2.07 Å) and one longer (2.08 Å) Hf–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four Ho and two equivalent Hf atoms to form a mixture of distorted edge, face, and corner-sharing OHo4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O site, O is bonded in a linear geometry to four equivalent Ho and two equivalent Hf atoms.},
doi = {10.17188/1664356},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}