DOI: 10.17188/1307582
title: Materials Data on Li5La4TiNb7O28 by Materials Project

description: Li5La4TiNb7O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.35 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two NbO6 octahedra and corners with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.93–2.36 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–O bond distances ranging from 2.05–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with four equivalent LiO5 trigonal bipyramids and edges with two NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.26 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.98 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 2.42–2.74 Å. In the third 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 2.41–2.75 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.99 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five NbO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–34°. There are a spread of Ti–O bond distances ranging from 1.77–2.27 Å. There are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Nb–O bond distances ranging from 1.82–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–38°. There are a spread of Nb–O bond distances ranging from 1.82–2.27 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.37 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–38°. There are a spread of Nb–O bond distances ranging from 1.82–2.27 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.37 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with four equivalent TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.24 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two La3+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded to two La3+, one Ti4+, and one Nb5+ atom to form distorted corner-sharing OLa2TiNb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two La3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two La3+, and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two La3+, one Ti4+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Ti4+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two La3+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted corner-sharing OLa2Nb2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 trigonal pyramids.