DOI: 10.17188/1283383
title: Materials Data on SrLa9MgGa9O29 by Materials Project

description: SrMgLa9Ga9O29 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.27–3.13 Å. Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent GaO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Mg–O bond distances ranging from 1.71–2.30 Å. There are nine inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.19–2.49 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.59 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.14–2.85 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.17–2.54 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.50 Å. In the sixth La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.17–2.58 Å. In the seventh La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.50 Å. In the eighth La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.16–2.70 Å. In the ninth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.20–2.51 Å. There are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form distorted GaO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 23–36°. There are a spread of Ga–O bond distances ranging from 1.74–2.16 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Ga–O bond distances ranging from 1.75–2.23 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 22–27°. There are a spread of Ga–O bond distances ranging from 1.82–2.19 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 19–27°. There are a spread of Ga–O bond distances ranging from 1.82–2.24 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 21–27°. There are a spread of Ga–O bond distances ranging from 1.83–2.19 Å. 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 21–26°. There are a spread of Ga–O bond distances ranging from 1.82–2.28 Å. 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 20–25°. There are a spread of Ga–O bond distances ranging from 1.83–2.19 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 1.82–2.27 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent GaO5 square pyramids. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Ga–O bond distances ranging from 1.80–2.30 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, one Mg2+, three La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to one La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two La3+ and two Ga3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to one La3+ and two Ga3+ atoms.