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Title: Materials Data on CaSiO3 by Materials Project

Abstract

CaSiO3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.47–2.64 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There is four shorter (1.80 Å) and two longer (1.81 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two equivalent Si4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3382
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; CaSiO3; Ca-O-Si
OSTI Identifier:
1206665
DOI:
10.17188/1206665

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaSiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206665.
Persson, Kristin, & Project, Materials. Materials Data on CaSiO3 by Materials Project. United States. doi:10.17188/1206665.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaSiO3 by Materials Project". United States. doi:10.17188/1206665. https://www.osti.gov/servlets/purl/1206665. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1206665,
title = {Materials Data on CaSiO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaSiO3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.47–2.64 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There is four shorter (1.80 Å) and two longer (1.81 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two equivalent Si4+ atoms.},
doi = {10.17188/1206665},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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