Materials Data on Sr3(GaO3)2 by Materials Project
Sr3Ga2O6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Sr–O bond lengths are 2.50 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Sr–O bond lengths are 2.54 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent GaO4 tetrahedra. There are three shorter (2.48 Å) and three longer (2.53 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.64 Å) and three longer (2.67 Å) Sr–O bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.19 Å. 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 two equivalent SrO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two SrO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ga3+ atom.
- 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:
- 1208158
- Report Number(s):
- mp-4446
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Sr4Ga2O7 by Materials Project
Materials Data on Sr5(Ga3O7)2 by Materials Project