Materials Data on SrTi2O5 by Materials Project
TiO2SrTiO3 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one TiO2SrTiO3 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.94 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO5 trigonal bipyramids and edges with two TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ti–O bond distances ranging from 1.87–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–22°. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Ti–O bond distances ranging from 1.81–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.17 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted square pyramidal geometry to five Ti4+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms.
- 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:
- 1276388
- Report Number(s):
- mp-572124
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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