DOI: 10.17188/1284782
title: Materials Data on La16Mg2Ga14O47 by Materials Project

description: Mg2La16Ga14O47 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four GaO6 octahedra and a cornercorner with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 16–27°. There are a spread of Mg–O bond distances ranging from 1.93–2.05 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four GaO6 octahedra and a cornercorner with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Mg–O bond distances ranging from 1.94–2.04 Å. There are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.83 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.81 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.86 Å. In the sixth La3+ site, La3+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.98 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.84 Å. In the eighth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. In the ninth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.84 Å. In the tenth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.82 Å. In the eleventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.95 Å. In the twelfth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 Å. In the thirteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. In the fourteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.93 Å. In the fifteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 Å. In the sixteenth 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 2.39–2.85 Å. There are fourteen inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five GaO6 octahedra and a cornercorner with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 1.97–2.05 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Ga–O bond distances ranging from 1.98–2.02 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five GaO6 octahedra and a cornercorner with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Ga–O bond distances ranging from 1.96–2.04 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 22–23°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 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 22–23°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five GaO6 octahedra and a cornercorner with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five GaO6 octahedra and a cornercorner with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ga–O bond distances ranging from 1.98–2.04 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 21–23°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Ga–O bond distances ranging from 1.99–2.01 Å. In the tenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four GaO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Ga–O bond distances ranging from 1.92–2.05 Å. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four GaO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.93–2.05 Å. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ga–O bond lengths. In the fourteenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. There are forty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four La3+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three La3+ 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 2-coordinate geometry to one Mg2+, three La3+, and one Ga3+ atom. 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 three La3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three 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. 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 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. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Ga3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the forty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Ga3+ atom. In the forty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the forty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the forty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the forty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the forty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the forty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Ga3+ atom.