Materials Data on SrTi11O20 by Materials Project

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.

SrTi11O20结晶于三斜晶系P-1空间群，其晶体结构为三维结构。Sr²⁺以九配位几何与九个O²⁻原子配位，Sr–O键的键长分布范围为2.56~3.07 Å。存在11个不等价的Ti^(3.45+)位点：在第一个Ti^(3.45+)位点中，Ti^(3.45+)与六个O²⁻原子配位，形成兼具共顶、共边与共面连接方式的TiO₆八面体，共顶八面体的倾斜角范围为41°~57°，Ti–O键的键长分布范围为1.91~2.09 Å。在第二个Ti^(3.45+)位点中，Ti^(3.45+)与六个O²⁻原子配位，形成兼具共顶与共边连接方式的TiO₆八面体，共顶八面体的倾斜角范围为44°~56°，Ti–O键的键长分布范围为1.92~2.17 Å。在第三个Ti^(3.45+)位点中，Ti^(3.45+)与六个O²⁻原子配位，形成兼具共顶与共边连接方式的TiO₆八面体，共顶八面体的倾斜角范围为6°~58°，Ti–O键的键长分布范围为1.95~2.08 Å。在第四个Ti^(3.45+)位点中，Ti^(3.45+)与六个O²⁻原子配位，形成兼具共顶、共边与共面连接方式的TiO₆八面体，共顶八面体的倾斜角范围为6°~54°，Ti–O键的键长分布范围为1.89~2.14 Å。在第五个Ti^(3.45+)位点中，Ti^(3.45+)与六个O²⁻原子配位，形成兼具共顶与共边连接方式的TiO₆八面体，共顶八面体的倾斜角范围为4°~57°，Ti–O键的键长分布范围为1.97~2.10 Å。在第六个Ti^(3.45+)位点中，Ti^(3.45+)与六个O²⁻原子配位，形成兼具共顶与共边连接方式的TiO₆八面体，共顶八面体的倾斜角范围为45°~58°，Ti–O键的键长分布范围为1.89~2.16 Å。在第七个Ti^(3.45+)位点中，Ti^(3.45+)与六个O²⁻原子配位，形成兼具共顶与共边连接方式的TiO₆八面体，共顶八面体的倾斜角范围为43°~57°，Ti–O键的键长分布范围为1.93~2.13 Å。在第八个Ti^(3.45+)位点中，Ti^(3.45+)与六个O²⁻原子配位，形成兼具共顶与共边连接方式的TiO₆八面体，共顶八面体的倾斜角范围为4°~57°，Ti–O键的键长分布范围为1.97~2.13 Å。在第九个Ti^(3.45+)位点中，Ti^(3.45+)与六个O²⁻原子配位，形成兼具共顶与共边连接方式的TiO₆八面体，共顶八面体的倾斜角范围为6°~57°，Ti–O键的键长分布范围为1.93~2.11 Å。在第十个Ti^(3.45+)位点中，Ti^(3.45+)与六个O²⁻原子配位，形成兼具共顶与共边连接方式的TiO₆八面体，共顶八面体的倾斜角范围为39°~59°，Ti–O键的键长分布范围为1.90~2.12 Å。在第十一个Ti^(3.45+)位点中，Ti^(3.45+)与六个O²⁻原子配位，形成兼具共顶与共边连接方式的TiO₆八面体，共顶八面体的倾斜角范围为42°~59°，Ti–O键的键长分布范围为1.97~2.10 Å。存在20个不等价的O²⁻位点：在第一个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何与1个Sr²⁺和4个Ti^(3.45+)原子配位。在第二个O²⁻位点中，O²⁻与4个Ti^(3.45+)原子配位，形成共边连接的OTi4三角锥。在第三个O²⁻位点中，O²⁻与1个Sr²⁺和3个Ti^(3.45+)原子配位，形成畸变OSrTi3四面体，该四面体与1个OSrTi3三角锥共顶，并与1个OTi4三角锥共边。在第四个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与4个Ti^(3.45+)原子配位。在第五个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何与1个Sr²⁺和4个Ti^(3.45+)原子配位。在第六个O²⁻位点中，O²⁻以畸变T型配位几何与3个Ti^(3.45+)原子配位。在第七个O²⁻位点中，O²⁻与1个Sr²⁺和3个Ti^(3.45+)原子配位，形成兼具共顶与共边连接方式的畸变OSrTi3三角锥。在第八个O²⁻位点中，O²⁻以T型配位几何与3个Ti^(3.45+)原子配位。在第九个O²⁻位点中，O²⁻以畸变三角平面型配位几何与3个Ti^(3.45+)原子配位。在第十个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与4个Ti^(3.45+)原子配位。在第十一个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与4个Ti^(3.45+)原子配位。在第十二个O²⁻位点中，O²⁻以畸变三角平面型配位几何与3个Ti^(3.45+)原子配位。在第十三个O²⁻位点中，O²⁻以畸变三角平面型配位几何与3个Ti^(3.45+)原子配位。在第十四个O²⁻位点中，O²⁻以畸变三角平面型配位几何与3个Ti^(3.45+)原子配位。在第十五个O²⁻位点中，O²⁻以四配位几何与1个Sr²⁺和3个Ti^(3.45+)原子配位。在第十六个O²⁻位点中，O²⁻以三配位几何与1个Sr²⁺和3个Ti^(3.45+)原子配位。在第十七个O²⁻位点中，O²⁻以四配位几何与1个Sr²⁺和3个Ti^(3.45+)原子配位。在第十八个O²⁻位点中，O²⁻以畸变三角平面型配位几何与3个Ti^(3.45+)原子配位。在第十九个O²⁻位点中，O²⁻以三配位几何与1个Sr²⁺和3个Ti^(3.45+)原子配位。在第二十个O²⁻位点中，O²⁻以四配位几何与1个Sr²⁺和3个Ti^(3.45+)原子配位。