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Title: Materials Data on Ba4Hf3O10 by Materials Project

Abstract

Ba4Hf3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, and faces with eight HfO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.98 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.10 Å) and four longer (2.11 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with five HfO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Hf–O bond distances ranging frommore » 2.09–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to five equivalent Ba2+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OBa5Hf octahedra. The corner-sharing octahedral tilt angles are 5°.« less

Publication Date:
Other Number(s):
mp-779519
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; Ba4Hf3O10; Ba-Hf-O
OSTI Identifier:
1272601
DOI:
10.17188/1272601

Citation Formats

The Materials Project. Materials Data on Ba4Hf3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272601.
The Materials Project. Materials Data on Ba4Hf3O10 by Materials Project. United States. doi:10.17188/1272601.
The Materials Project. 2020. "Materials Data on Ba4Hf3O10 by Materials Project". United States. doi:10.17188/1272601. https://www.osti.gov/servlets/purl/1272601. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1272601,
title = {Materials Data on Ba4Hf3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Hf3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, and faces with eight HfO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.98 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.10 Å) and four longer (2.11 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with five HfO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Hf–O bond distances ranging from 2.09–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to five equivalent Ba2+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OBa5Hf octahedra. The corner-sharing octahedral tilt angles are 5°.},
doi = {10.17188/1272601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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