Materials Data on LaTi6O12 by Materials Project

Abstract

LaTi6O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.08 Å. There are six inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three TiO6 octahedra, edges with two TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.37 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, edges with three TiO6 octahedra, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. In the fifth Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.83–2.12 Å. In the sixth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.74–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to one La3+ and three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.50+ atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti+3.50+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two Ti+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ti+3.50+ atoms.