U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-12484
- 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; 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 = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}