Materials Data on Na4LiNb5O15 by Materials Project

Abstract

Na4LiNb5O15 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.60 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.60 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.40 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 (2.29 Å) and three longer (2.40 Å) Li–O bond lengths. There are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are three shorter (1.90 Å) and three longer (2.17 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are three shorter (1.92 Å) and three longer (2.16 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are three shorter (1.92 Å) and three longer (2.16 Å) Nb–O bond lengths. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are three shorter (1.91 Å) and three longer (2.18 Å) Nb–O bond lengths. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are three shorter (1.91 Å) and three longer (2.18 Å) Nb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, one Li1+, and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, one Li1+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms.