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Title: Materials Data on CaTiO3 by Materials Project

Abstract

CaTiO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.71 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3442
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:
1206821
DOI:
10.17188/1206821

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaTiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206821.
Persson, Kristin, & Project, Materials. Materials Data on CaTiO3 by Materials Project. United States. doi:10.17188/1206821.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaTiO3 by Materials Project". United States. doi:10.17188/1206821. https://www.osti.gov/servlets/purl/1206821. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1206821,
title = {Materials Data on CaTiO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaTiO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.71 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1206821},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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