Materials Data on K3Ti8O17 by Materials Project

Abstract

K3Ti8O17 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.06 Å. In the third K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.66 Å) and two longer (2.68 Å) K–O bond lengths. There are eight inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.78–2.24 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.78–2.25 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.30 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.30 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–26°. There are a spread of Ti–O bond distances ranging from 1.89–2.24 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–26°. There are a spread of Ti–O bond distances ranging from 1.89–2.23 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OK2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OK2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded to two equivalent K1+ and two Ti+3.88+ atoms to form distorted OK2Ti2 tetrahedra that share corners with four OK2Ti2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the tenth O2- site, O2- is bonded to two equivalent K1+ and two Ti+3.88+ atoms to form distorted OK2Ti2 tetrahedra that share corners with four OK2Ti2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a linear geometry to four K1+ and two Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti+3.88+ atoms.