DOI: 10.17188/1733097
title: Materials Data on La8Ti2Ga2O19 by Materials Project

description: La8Ti2Ga2O19 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight 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 2.38–2.80 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 2.44–2.62 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 2.43–2.57 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 2.43–2.73 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 2.37–2.73 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 2.40–2.68 Å. In the seventh La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share a cornercorner with one TiO5 trigonal bipyramid, edges with two equivalent LaO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of La–O bond distances ranging from 2.38–2.62 Å. In the eighth La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share a cornercorner with one GaO5 trigonal bipyramid, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one LaO7 hexagonal pyramid and corners with two equivalent TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.80–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent LaO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent LaO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–O bond distances ranging from 1.82–2.02 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ga–O bond distances ranging from 1.88–2.06 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.78 Å) and one longer (1.81 Å) Ga–O bond length. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ga3+ atom. In the second O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form distorted OLa3Ti tetrahedra that share corners with eight OLa3Ti tetrahedra and edges with three OLa4 tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form distorted OLa3Ti tetrahedra that share corners with eight OLa3Ti tetrahedra and edges with three OLa4 tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Ga3+ atom to form distorted OLa3Ga tetrahedra that share corners with eight OLa3Ga tetrahedra and edges with three OLa4 tetrahedra. In the fifth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with ten OLa3Ti tetrahedra and edges with two equivalent OLa4 tetrahedra. In the sixth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with ten OLa3Ti tetrahedra and edges with four OLa4 tetrahedra. In the seventh O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 tetrahedra that share corners with eight OLa3Ti tetrahedra and edges with three OLa4 tetrahedra. In the eighth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with twelve OLa3Ti tetrahedra and edges with three OLa4 tetrahedra. In the ninth O2- site, O2- is bonded to three La3+ and one Ga3+ atom to form OLa3Ga tetrahedra that share corners with eight OLa3Ga tetrahedra and edges with two equivalent OLa2Ga2 tetrahedra. In the tenth O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OLa3Ti tetrahedra. In the eleventh O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ga3+ atom. In the seventeenth O2- site, O2- is bonded to two La3+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Ga2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms.