skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca3Ti2O7 by Materials Project

Abstract

Ca3Ti2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.56 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Ca2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4163
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; Ca3Ti2O7; Ca-O-Ti
OSTI Identifier:
1207908
DOI:
10.17188/1207908

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca3Ti2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207908.
Persson, Kristin, & Project, Materials. Materials Data on Ca3Ti2O7 by Materials Project. United States. doi:10.17188/1207908.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca3Ti2O7 by Materials Project". United States. doi:10.17188/1207908. https://www.osti.gov/servlets/purl/1207908. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207908,
title = {Materials Data on Ca3Ti2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca3Ti2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.56 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Ca2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1207908},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: