DOI: 10.17188/1712162
title: Materials Data on La6TaGa11O28 by Materials Project

description: La6TaGa11O28 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 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.78 Å. In the second 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 2.46–2.84 Å. In the third 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 2.36–2.83 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 2.35–2.82 Å. In the fifth 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 2.36–2.82 Å. In the sixth 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 2.37–2.79 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four GaO4 tetrahedra and corners with two GaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. There are eleven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with three GaO4 tetrahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–O bond distances ranging from 1.86–2.21 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share a cornercorner with one TaO6 octahedra, a cornercorner with one GaO6 octahedra, corners with two GaO4 tetrahedra, and a cornercorner with one GaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ga–O bond distances ranging from 1.86–1.94 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 TaO6 octahedra, corners with three GaO4 tetrahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–O bond distances ranging from 1.86–2.27 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share a cornercorner with one TaO6 octahedra, a cornercorner with one GaO6 octahedra, corners with two GaO4 tetrahedra, and a cornercorner with one GaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one TaO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one TaO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with two GaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the eighth 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 ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four GaO4 tetrahedra and edges with two GaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.99–2.12 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the second O2- site, O2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing OLa3Ga tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing OLa3Ga tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ta5+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ta5+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one Ta5+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ta5+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one 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 3-coordinate geometry to one La3+, one Ta5+, and one Ga3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ta5+, and one Ga3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ga3+ atoms.