DOE OSTI2020
Li3Ta5Cu2O15 is pyrite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.09 Å) and three longer (2.35 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.38 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.35 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–O bond lengths. There are ten inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.96 Å) and three longer (2.07 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.96 Å) and three longer (2.07 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are three shorter (1.94 Å) and three longer (2.10 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.93 Å) and three longer (2.10 Å) Ta–O bond lengths. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ta–O bond lengths. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are three shorter (1.94 Å) and three longer (2.07 Å) Ta–O bond lengths. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.94 Å) and three longer (2.10 Å) Ta–O bond lengths. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.93 Å) and three longer (2.10 Å) Ta–O bond lengths. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are three shorter (1.96 Å) and three longer (2.07 Å) Ta–O bond lengths. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.95 Å) and three longer (2.07 Å) Ta–O bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms.