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

Title: Materials Data on Ca3Ti2(SiO4)3 by Materials Project

Abstract

Ca3Ti2(SiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.55 Å) Ca–O bond lengths. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ti–O bond lengths are 2.06 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti3+, and one Si4+ atom.

Authors:
Publication Date:
Other Number(s):
mvc-3650
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; Ca3Ti2(SiO4)3; Ca-O-Si-Ti
OSTI Identifier:
1320648
DOI:
https://doi.org/10.17188/1320648

Citation Formats

The Materials Project. Materials Data on Ca3Ti2(SiO4)3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1320648.
The Materials Project. Materials Data on Ca3Ti2(SiO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1320648
The Materials Project. 2014. "Materials Data on Ca3Ti2(SiO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1320648. https://www.osti.gov/servlets/purl/1320648. Pub date:Tue Sep 30 00:00:00 EDT 2014
@article{osti_1320648,
title = {Materials Data on Ca3Ti2(SiO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Ti2(SiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.55 Å) Ca–O bond lengths. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ti–O bond lengths are 2.06 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti3+, and one Si4+ atom.},
doi = {10.17188/1320648},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}