Materials Data on Ti11O18 by Materials Project

Ti11O18 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ti+3.27+ sites. In the first Ti+3.27+ site, Ti+3.27+ 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 47–61°. There are a spread of Ti–O bond distances ranging from 1.94–2.10 Å. In the second Ti+3.27+ site, Ti+3.27+ 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 37–60°. There are a spread of Ti–O bond distances ranging from 1.93–2.20 Å. In the third Ti+3.27+ site, Ti+3.27+ 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 36–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.19 Å. In the fourth Ti+3.27+ site, Ti+3.27+ 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 48–56°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the fifth Ti+3.27+ site, Ti+3.27+ 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 36–57°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the sixth Ti+3.27+ site, Ti+3.27+ 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 37–58°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the seventh Ti+3.27+ site, Ti+3.27+ 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 48–60°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the eighth Ti+3.27+ site, Ti+3.27+ 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 36–59°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the ninth Ti+3.27+ site, Ti+3.27+ 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 48–61°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the tenth Ti+3.27+ site, Ti+3.27+ 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 47–59°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the eleventh Ti+3.27+ site, Ti+3.27+ 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 36–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.14 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the sixth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the seventeenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms.

Ti₁₁O₁₈具有类β-硫化铟结构，结晶于三斜晶系P1空间群，整体为三维骨架结构。体系中存在11个非等价的Ti³.²⁺位点。在第1个Ti³.²⁺位点中，Ti³.²⁺与6个O²⁻原子配位，形成兼具共顶点、共边与共面共享的TiO₆八面体，共顶点八面体的倾斜角范围为47°~61°，Ti-O键长分布于1.94~2.10 Å之间。在第2个Ti³.²⁺位点中，Ti³.²⁺与6个O²⁻原子配位，形成兼具共顶点、共边与共面共享的TiO₆八面体，共顶点八面体的倾斜角范围为37°~60°，Ti-O键长分布于1.93~2.20 Å之间。在第3个Ti³.²⁺位点中，Ti³.²⁺与6个O²⁻原子配位，形成兼具共顶点、共边与共面共享的TiO₆八面体，共顶点八面体的倾斜角范围为36°~61°，Ti-O键长分布于1.92~2.19 Å之间。在第4个Ti³.²⁺位点中，Ti³.²⁺与6个O²⁻原子配位，形成兼具共顶点、共边与共面共享的TiO₆八面体，共顶点八面体的倾斜角范围为48°~56°，Ti-O键长分布于2.01~2.09 Å之间。在第5个Ti³.²⁺位点中，Ti³.²⁺与6个O²⁻原子配位，形成兼具共顶点与共边共享的TiO₆八面体，共顶点八面体的倾斜角范围为36°~57°，Ti-O键长分布于1.90~2.07 Å之间。在第6个Ti³.²⁺位点中，Ti³.²⁺与6个O²⁻原子配位，形成兼具共顶点、共边与共面共享的TiO₆八面体，共顶点八面体的倾斜角范围为37°~58°，Ti-O键长分布于1.90~2.13 Å之间。在第7个Ti³.²⁺位点中，Ti³.²⁺与6个O²⁻原子配位，形成兼具共顶点、共边与共面共享的TiO₆八面体，共顶点八面体的倾斜角范围为48°~60°，Ti-O键长分布于1.95~2.10 Å之间。在第8个Ti³.²⁺位点中，Ti³.²⁺与6个O²⁻原子配位，形成兼具共顶点、共边与共面共享的TiO₆八面体，共顶点八面体的倾斜角范围为36°~59°，Ti-O键长分布于1.89~2.15 Å之间。在第9个Ti³.²⁺位点中，Ti³.²⁺与6个O²⁻原子配位，形成兼具共顶点、共边与共面共享的TiO₆八面体，共顶点八面体的倾斜角范围为48°~61°，Ti-O键长分布于1.95~2.10 Å之间。在第10个Ti³.²⁺位点中，Ti³.²⁺与6个O²⁻原子配位，形成兼具共顶点、共边与共面共享的TiO₆八面体，共顶点八面体的倾斜角范围为47°~59°，Ti-O键长分布于2.00~2.11 Å之间。在第11个Ti³.²⁺位点中，Ti³.²⁺与6个O²⁻原子配位，形成兼具共顶点、共边与共面共享的TiO₆八面体，共顶点八面体的倾斜角范围为36°~61°，Ti-O键长分布于1.93~2.14 Å之间。体系中另有18个非等价的O²⁻位点。在第1个O²⁻位点中，O²⁻与4个Ti³.²⁺原子配位，形成兼具畸变共顶点与共边共享的OTi₄三角锥结构。在第2个O²⁻位点中，O²⁻与4个Ti³.²⁺原子配位，形成兼具畸变共顶点与共边共享的OTi₄三角锥结构。在第3个O²⁻位点中，O²⁻以畸变三角平面几何与3个Ti³.²⁺原子配位。在第4个O²⁻位点中，O²⁻与4个Ti³.²⁺原子配位，形成兼具畸变共顶点与共边共享的OTi₄三角锥结构。在第5个O²⁻位点中，O²⁻以T型几何与3个Ti³.²⁺原子配位。在第6个O²⁻位点中，O²⁻与4个Ti³.²⁺原子配位，形成兼具畸变共顶点与共边共享的OTi₄三角锥结构。在第7个O²⁻位点中，O²⁻与4个Ti³.²⁺原子配位，形成兼具畸变共顶点与共边共享的OTi₄三角锥结构。在第8个O²⁻位点中，O²⁻以畸变三角平面几何与3个Ti³.²⁺原子配位。在第9个O²⁻位点中，O²⁻以矩形跷跷板状几何与4个Ti³.²⁺原子配位。在第10个O²⁻位点中，O²⁻以矩形跷跷板状几何与4个Ti³.²⁺原子配位。在第11个O²⁻位点中，O²⁻以T型几何与3个Ti³.²⁺原子配位。在第12个O²⁻位点中，O²⁻以矩形跷跷板状几何与4个Ti³.²⁺原子配位。在第13个O²⁻位点中，O²⁻以矩形跷跷板状几何与4个Ti³.²⁺原子配位。在第14个O²⁻位点中，O²⁻与4个Ti³.²⁺原子配位，形成兼具畸变共顶点与共边共享的OTi₄三角锥结构。在第15个O²⁻位点中，O²⁻与4个Ti³.²⁺原子配位，形成兼具畸变共顶点与共边共享的OTi₄三角锥结构。在第16个O²⁻位点中，O²⁻以矩形跷跷板状几何与4个Ti³.²⁺原子配位。在第17个O²⁻位点中，O²⁻以T型几何与3个Ti³.²⁺原子配位。在第18个O²⁻位点中，O²⁻以畸变三角平面几何与3个Ti³.²⁺原子配位。