DOI: 10.17188/1663108
title: Materials Data on La6NbGa11O28 by Materials Project

description: La6NbGa11O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first 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 2.33–2.63 Å. In the second 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 2.34–2.67 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 2.47–3.00 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 2.42–2.64 Å. In the fifth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.88 Å. In the sixth 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 2.44–2.91 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two GaO4 tetrahedra and corners with three GaO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. There are eleven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ga–O bond distances ranging from 1.88–2.42 Å. In the second Ga3+ site, Ga3+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Ga–O bond distances ranging from 1.89–2.02 Å. In the third Ga3+ site, Ga3+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Ga–O bond distances ranging from 1.89–2.06 Å. In the fourth Ga3+ site, Ga3+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra, corners with three GaO4 tetrahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–O bond distances ranging from 1.88–2.34 Å. In the fifth Ga3+ site, Ga3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ga–O bond distances ranging from 1.83–2.43 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.82–1.92 Å. In the seventh Ga3+ site, Ga3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ga–O bond distances ranging from 1.85–2.53 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.94 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two GaO5 trigonal bipyramids, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO4 tetrahedra, a cornercorner with one GaO5 trigonal bipyramid, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ga–O bond distances ranging from 1.85–1.96 Å. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two GaO5 trigonal bipyramids, edges with two GaO4 tetrahedra, and an edgeedge with one GaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.93–2.10 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Ga3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Nb5+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Nb5+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Nb5+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one Nb5+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded to two La3+ and two Ga3+ atoms to form distorted edge-sharing OLa2Ga2 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Nb5+, and one Ga3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Nb5+, and one Ga3+ atom. 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 5-coordinate geometry to two La3+ and three Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the twenty-eighth O2- site, O2- is bonded to three La3+ and one Ga3+ atom to form distorted edge-sharing OLa3Ga tetrahedra.