Materials Data on La5Ti4GaO17 by Materials Project
La5Ti4GaO17 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three 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 2.41–2.75 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent GaO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.99 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.05 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four TiO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of Ti–O bond distances ranging from 1.83–2.11 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ga–O bond distances ranging from 1.97–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four La3+, one Ti4+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded to three equivalent La3+ and one Ti4+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+, one Ti4+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti4+ atoms.