Materials Data on CaTiO3 by Materials Project
Abstract
CaTiO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded in a 11-coordinate geometry to five O2- atoms. There are one shorter (2.33 Å) and four longer (2.45 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+ and two equivalent Ti4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-556003
- 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:
- 1269111
- DOI:
- https://doi.org/10.17188/1269111
Citation Formats
The Materials Project. Materials Data on CaTiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269111.
The Materials Project. Materials Data on CaTiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1269111
The Materials Project. 2020.
"Materials Data on CaTiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1269111. https://www.osti.gov/servlets/purl/1269111. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269111,
title = {Materials Data on CaTiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTiO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded in a 11-coordinate geometry to five O2- atoms. There are one shorter (2.33 Å) and four longer (2.45 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1269111},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}