Materials Data on Sr3Ti3(Ga2O5)4 by Materials Project
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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1738115
- Report Number(s):
- mp-1208750
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Sr3Ti(GaO2)10 by Materials Project
Materials Data on Sr5(Ga3O7)2 by Materials Project
Materials Data on Sr4Ga2O7 by Materials Project
Dataset
·
Thu Apr 30 00:00:00 EDT 2020
·
OSTI ID:1695334
Materials Data on Sr5(Ga3O7)2 by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1351522
Materials Data on Sr4Ga2O7 by Materials Project
Dataset
·
Fri Jan 11 23:00:00 EST 2019
·
OSTI ID:1701186