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Title: Materials Data on Ca3Sc2(SiO4)3 by Materials Project

Abstract

Ca3Sc2Si3O12 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 (2.41 Å) and four longer (2.56 Å) Ca–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sc–O bond lengths are 2.11 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Sc3+, and one Si4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6255
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; Ca3Sc2(SiO4)3; Ca-O-Sc-Si
OSTI Identifier:
1278399
DOI:
10.17188/1278399

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca3Sc2(SiO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278399.
Persson, Kristin, & Project, Materials. Materials Data on Ca3Sc2(SiO4)3 by Materials Project. United States. doi:10.17188/1278399.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca3Sc2(SiO4)3 by Materials Project". United States. doi:10.17188/1278399. https://www.osti.gov/servlets/purl/1278399. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1278399,
title = {Materials Data on Ca3Sc2(SiO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca3Sc2Si3O12 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 (2.41 Å) and four longer (2.56 Å) Ca–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sc–O bond lengths are 2.11 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Sc3+, and one Si4+ atom.},
doi = {10.17188/1278399},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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