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Title: Materials Data on Ba2Hf7O16 by Materials Project

Abstract

Ba2Hf7O16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.73 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Hf–O bond distances ranging from 2.04–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OBaHf3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Hf4+ atoms. Inmore » the fourth O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-756180
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; Ba2Hf7O16; Ba-Hf-O
OSTI Identifier:
1290434
DOI:
10.17188/1290434

Citation Formats

The Materials Project. Materials Data on Ba2Hf7O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290434.
The Materials Project. Materials Data on Ba2Hf7O16 by Materials Project. United States. doi:10.17188/1290434.
The Materials Project. 2020. "Materials Data on Ba2Hf7O16 by Materials Project". United States. doi:10.17188/1290434. https://www.osti.gov/servlets/purl/1290434. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1290434,
title = {Materials Data on Ba2Hf7O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Hf7O16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.73 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Hf–O bond distances ranging from 2.04–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OBaHf3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf4 tetrahedra.},
doi = {10.17188/1290434},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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