Materials Data on SrLa7TiGa7O24 by Materials Project
SrLa7TiGa7O24 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.14 Å. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.03 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.05 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.05 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.04 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.06 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two GaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. There are seven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Ga–O bond distances ranging from 1.99–2.04 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Ga–O bond distances ranging from 2.00–2.05 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. All Ga–O bond lengths are 2.01 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ga–O bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ga–O bond lengths. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ga–O bond lengths. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. The O–La bond length is 2.85 Å. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms.
- 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:
- 1263455
- Report Number(s):
- mp-532565
- Country of Publication:
- United States
- Language:
- English
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