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Title: Materials Data on CaTi2O4 by Materials Project

Abstract

CaTi2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ti–O bond distances ranging from 2.04–2.09 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ti–O bond distances ranging from 2.02–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ti3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ti3+ atoms to form amore » mixture of distorted edge and corner-sharing OCa2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ti3+ atoms.« less

Publication Date:
Other Number(s):
mvc-12484
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; CaTi2O4; Ca-O-Ti
OSTI Identifier:
1318550
DOI:
https://doi.org/10.17188/1318550

Citation Formats

The Materials Project. Materials Data on CaTi2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318550.
The Materials Project. Materials Data on CaTi2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1318550
The Materials Project. 2020. "Materials Data on CaTi2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1318550. https://www.osti.gov/servlets/purl/1318550. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1318550,
title = {Materials Data on CaTi2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTi2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ti–O bond distances ranging from 2.04–2.09 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ti–O bond distances ranging from 2.02–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ti3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ti3+ atoms.},
doi = {10.17188/1318550},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}