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Title: Materials Data on Ca2La4Ti5O18 by Materials Project

Abstract

Ca2La4Ti5O18 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent CaO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.74–2.77 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with seven TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.85 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven LaO12 cuboctahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of La–O bond distances ranging from 2.51–2.97 Å. Theremore » are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.95 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There is three shorter (1.87 Å) and three longer (2.07 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent CaO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+, three La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ca2+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Ti4+ atom.« less

Publication Date:
Other Number(s):
mp-1227811
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; Ca2La4Ti5O18; Ca-La-O-Ti
OSTI Identifier:
1654417
DOI:
https://doi.org/10.17188/1654417

Citation Formats

The Materials Project. Materials Data on Ca2La4Ti5O18 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1654417.
The Materials Project. Materials Data on Ca2La4Ti5O18 by Materials Project. United States. doi:https://doi.org/10.17188/1654417
The Materials Project. 2019. "Materials Data on Ca2La4Ti5O18 by Materials Project". United States. doi:https://doi.org/10.17188/1654417. https://www.osti.gov/servlets/purl/1654417. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1654417,
title = {Materials Data on Ca2La4Ti5O18 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2La4Ti5O18 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent CaO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.74–2.77 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with seven TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.85 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven LaO12 cuboctahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of La–O bond distances ranging from 2.51–2.97 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.95 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There is three shorter (1.87 Å) and three longer (2.07 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent CaO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+, three La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ca2+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Ti4+ atom.},
doi = {10.17188/1654417},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}