Materials Data on SrTi11O20 by Materials Project

Abstract

SrTi11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.07 Å. There are eleven inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ti–O bond distances ranging from 1.92–2.17 Å. In the third Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the fourth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fifth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the sixth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the seventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the eighth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. In the ninth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–57°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the tenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the eleventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four Ti+3.45+ atoms. In the second O2- site, O2- is bonded to four Ti+3.45+ atoms to form edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded to one Sr2+ and three Ti+3.45+ atoms to form distorted OSrTi3 tetrahedra that share a cornercorner with one OSrTi3 trigonal pyramid and an edgeedge with one OTi4 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.45+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four Ti+3.45+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the seventh O2- site, O2- is bonded to one Sr2+ and three Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OSrTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.45+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.45+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.45+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms.