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Title: Materials Data on BaCu(SiO3)2 by Materials Project

Abstract

BaCuSi2O6 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.30 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms.

Publication Date:
Other Number(s):
mp-565843
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; BaCu(SiO3)2; Ba-Cu-O-Si
OSTI Identifier:
1273184
DOI:
10.17188/1273184

Citation Formats

The Materials Project. Materials Data on BaCu(SiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273184.
The Materials Project. Materials Data on BaCu(SiO3)2 by Materials Project. United States. doi:10.17188/1273184.
The Materials Project. 2020. "Materials Data on BaCu(SiO3)2 by Materials Project". United States. doi:10.17188/1273184. https://www.osti.gov/servlets/purl/1273184. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1273184,
title = {Materials Data on BaCu(SiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCuSi2O6 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.30 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms.},
doi = {10.17188/1273184},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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