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Title: Materials Data on BaHf(SiO3)3 by Materials Project

Abstract

BaHf(SiO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Hf–O bond lengths are 2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HfO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Hf4+, and one Si4+ atom.

Publication Date:
Other Number(s):
mp-1194160
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; BaHf(SiO3)3; Ba-Hf-O-Si
OSTI Identifier:
1665618
DOI:
https://doi.org/10.17188/1665618

Citation Formats

The Materials Project. Materials Data on BaHf(SiO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665618.
The Materials Project. Materials Data on BaHf(SiO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1665618
The Materials Project. 2020. "Materials Data on BaHf(SiO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1665618. https://www.osti.gov/servlets/purl/1665618. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1665618,
title = {Materials Data on BaHf(SiO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaHf(SiO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Hf–O bond lengths are 2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HfO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Hf4+, and one Si4+ atom.},
doi = {10.17188/1665618},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}