U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr3Ti3(Ga2O5)4 by Materials Project
Abstract
Sr3Ti3(Ga2O5)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.13 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.52 Å) and four longer (2.76 Å) Sr–O bond lengths. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six GaO4 tetrahedra and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.04 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with four equivalent TiO6 octahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Ti–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three TiO6 octahedra and corners withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1208750
- 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; Sr3Ti3(Ga2O5)4; Ga-O-Sr-Ti
- OSTI Identifier:
- 1738115
- DOI:
- https://doi.org/10.17188/1738115
Citation Formats
The Materials Project. Materials Data on Sr3Ti3(Ga2O5)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738115.
The Materials Project. Materials Data on Sr3Ti3(Ga2O5)4 by Materials Project. United States. doi:https://doi.org/10.17188/1738115
The Materials Project. 2020.
"Materials Data on Sr3Ti3(Ga2O5)4 by Materials Project". United States. doi:https://doi.org/10.17188/1738115. https://www.osti.gov/servlets/purl/1738115. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1738115,
title = {Materials Data on Sr3Ti3(Ga2O5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Ti3(Ga2O5)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.13 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.52 Å) and four longer (2.76 Å) Sr–O bond lengths. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six GaO4 tetrahedra and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.04 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with four equivalent TiO6 octahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Ti–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three TiO6 octahedra and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Ti+3.33+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ti+3.33+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Ti+3.33+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ga3+ atoms. In the sixth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Ga2 tetrahedra.},
doi = {10.17188/1738115},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}