Materials Data on Sr2La14Mg4Ga12O43 by Materials Project

Sr2Mg4La14Ga12O43 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.20 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.93 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 trigonal pyramids that share corners with two equivalent MgO4 tetrahedra, a cornercorner with one LaO4 trigonal pyramid, corners with two equivalent MgO4 trigonal pyramids, and an edgeedge with one LaO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 1.93–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three equivalent GaO5 square pyramids, corners with two equivalent MgO4 tetrahedra, and a cornercorner with one LaO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 1.93–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 trigonal pyramids that share corners with two equivalent GaO5 square pyramids, a cornercorner with one LaO4 trigonal pyramid, and corners with two equivalent MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.94–2.06 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO5 trigonal bipyramids, corners with two equivalent MgO4 trigonal pyramids, and corners with three equivalent LaO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.93–2.02 Å. There are fourteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.57 Å. In the second La3+ site, La3+ is bonded to four O2- atoms to form distorted LaO4 trigonal pyramids that share corners with three equivalent MgO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, corners with two MgO4 trigonal pyramids, and an edgeedge with one MgO4 trigonal pyramid. There are a spread of La–O bond distances ranging from 2.26–2.40 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.85 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.89 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 2.40–2.87 Å. In the sixth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 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 2.40–2.88 Å. In the eighth 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 2.41–2.87 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 2.40–2.88 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 2.41–2.87 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 2.40–2.89 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 2.41–2.87 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 2.40–2.97 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 2.40–2.93 Å. There are twelve inequivalent Ga+2.67+ sites. In the first Ga+2.67+ site, Ga+2.67+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.06 Å. In the second Ga+2.67+ site, Ga+2.67+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the third Ga+2.67+ site, Ga+2.67+ is bonded to five O2- atoms to form GaO5 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 22–23°. There are a spread of Ga–O bond distances ranging from 1.98–2.02 Å. In the fourth Ga+2.67+ site, Ga+2.67+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with two equivalent GaO5 square pyramids and corners with three equivalent MgO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.96–2.12 Å. In the fifth Ga+2.67+ site, Ga+2.67+ 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 sixth Ga+2.67+ site, Ga+2.67+ 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 22–25°. There are a spread of Ga–O bond distances ranging from 1.97–2.03 Å. In the seventh Ga+2.67+ site, Ga+2.67+ 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 eighth Ga+2.67+ site, Ga+2.67+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the ninth Ga+2.67+ site, Ga+2.67+ 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. In the tenth Ga+2.67+ site, Ga+2.67+ 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 (2.02 Å) Ga–O bond lengths. In the eleventh Ga+2.67+ site, Ga+2.67+ 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 1.99–2.02 Å. In the twelfth Ga+2.67+ site, Ga+2.67+ 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 1.99–2.03 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two La3+, and one Ga+2.67+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two Mg2+, and one La3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two Mg2+, and one La3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, two La3+, and one Ga+2.67+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, one Mg2+, three La3+, and one Ga+2.67+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two Mg2+, and one La3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two Mg2+, and one La3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two La3+, and one Ga+2.67+ atom. In the ninth O2- site, O2- is bonded to one Sr2+, two Mg2+, and one La3+ atom to form distorted corner-sharing OSrLaMg2 tetrahedra. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the eleventh O2- site, O2- is bonded to one Sr2+, two Mg2+, and one La3+ atom to form distorted corner-sharing OSrLaMg2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ga+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga+2.67+ atoms. In the fortiet