Materials Data on Ca2Ti2O5 by Materials Project
Ca2Ti2O5 crystallizes in the orthorhombic Ima2 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 2.39–2.89 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and corners with two equivalent TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are four shorter (1.98 Å) and two longer (2.08 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.90–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ti3+ atoms to form distorted OCa4Ti2 octahedra that share corners with two equivalent OCa4Ti2 octahedra, corners with four equivalent OCa2Ti2 tetrahedra, edges with two equivalent OCa4Ti2 octahedra, and faces with four equivalent OCa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Ti3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ti3+ atoms to form distorted OCa2Ti2 tetrahedra that share corners with eight equivalent OCa4Ti2 octahedra and corners with two equivalent OCa2Ti2 tetrahedra. The corner-sharing octahedra tilt angles range from 20–81°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1475907
- Report Number(s):
- mp-1076151
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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