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Title: Materials Data on CaTiO3 by Materials Project

Abstract

CaTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent TiO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are three shorter (2.30 Å) and three longer (2.44 Å) Ca–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (1.90 Å) and three longer (2.13 Å) Ti–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-754701
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; CaTiO3; Ca-O-Ti
OSTI Identifier:
1289526
DOI:
https://doi.org/10.17188/1289526

Citation Formats

The Materials Project. Materials Data on CaTiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289526.
The Materials Project. Materials Data on CaTiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1289526
The Materials Project. 2020. "Materials Data on CaTiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1289526. https://www.osti.gov/servlets/purl/1289526. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1289526,
title = {Materials Data on CaTiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent TiO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are three shorter (2.30 Å) and three longer (2.44 Å) Ca–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (1.90 Å) and three longer (2.13 Å) Ti–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1289526},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}