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Title: Materials Data on CaTiO3 by Materials Project

Abstract

CaTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent 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 TiO6 octahedra. All Ca–O bond lengths are 2.75 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms.

Publication Date:
Other Number(s):
mp-5827
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; CaTiO3; Ca-O-Ti
OSTI Identifier:
1272675
DOI:
10.17188/1272675

Citation Formats

The Materials Project. Materials Data on CaTiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272675.
The Materials Project. Materials Data on CaTiO3 by Materials Project. United States. doi:10.17188/1272675.
The Materials Project. 2020. "Materials Data on CaTiO3 by Materials Project". United States. doi:10.17188/1272675. https://www.osti.gov/servlets/purl/1272675. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1272675,
title = {Materials Data on CaTiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent 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 TiO6 octahedra. All Ca–O bond lengths are 2.75 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1272675},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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