Materials Data on La6NbGa11O28 by Materials Project

Abstract

La6NbGa11O28 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.91 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.94 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.92 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.90 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six GaO4 tetrahedra. All Nb–O bond lengths are 2.02 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Ga–O bond distances ranging from 1.84–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Ga–O bond distances ranging from 1.84–1.91 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Ga–O bond distances ranging from 1.84–1.91 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Ga–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing OLa3Ga tetrahedra. In the eighth O2- site, O2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing OLa3Ga tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Nb5+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Nb5+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Nb5+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms.