skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaCu2Si2O7 by Materials Project

Abstract

BaCu2Si2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.96 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four 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 one Ba2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one Si4+ atom.

Publication Date:
Other Number(s):
mp-22407
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; BaCu2Si2O7; Ba-Cu-O-Si
OSTI Identifier:
1197619
DOI:
https://doi.org/10.17188/1197619

Citation Formats

The Materials Project. Materials Data on BaCu2Si2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197619.
The Materials Project. Materials Data on BaCu2Si2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1197619
The Materials Project. 2020. "Materials Data on BaCu2Si2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1197619. https://www.osti.gov/servlets/purl/1197619. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1197619,
title = {Materials Data on BaCu2Si2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCu2Si2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.96 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four 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 one Ba2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one Si4+ atom.},
doi = {10.17188/1197619},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}