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

Title: Materials Data on BaCr(Si2O5)2 by Materials Project

Abstract

BaCr(Si2O5)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) Ba–O bond lengths. Cr2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cr–O bond lengths are 2.04 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 1.60–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cr2+, and one Si4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-19518
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaCr(Si2O5)2; Ba-Cr-O-Si
OSTI Identifier:
1194664
DOI:
https://doi.org/10.17188/1194664

Citation Formats

The Materials Project. Materials Data on BaCr(Si2O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194664.
The Materials Project. Materials Data on BaCr(Si2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1194664
The Materials Project. 2020. "Materials Data on BaCr(Si2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1194664. https://www.osti.gov/servlets/purl/1194664. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1194664,
title = {Materials Data on BaCr(Si2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCr(Si2O5)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) Ba–O bond lengths. Cr2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cr–O bond lengths are 2.04 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 1.60–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cr2+, and one Si4+ atom.},
doi = {10.17188/1194664},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}