Materials Data on Ti11O14 by Materials Project

Ti11O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ti+2.55+ sites. In the first Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 2.08–2.15 Å. In the second Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ti–O bond distances ranging from 2.07–2.11 Å. In the third Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 2.05–2.10 Å. In the fourth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 2.01–2.18 Å. In the fifth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ti–O bond distances ranging from 2.05–2.14 Å. In the sixth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ti–O bond distances ranging from 2.01–2.16 Å. In the seventh Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ti–O bond distances ranging from 2.05–2.11 Å. In the eighth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ti–O bond distances ranging from 2.06–2.13 Å. In the ninth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ti–O bond distances ranging from 2.07–2.11 Å. In the tenth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ti–O bond distances ranging from 2.06–2.12 Å. In the eleventh Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ti–O bond distances ranging from 2.05–2.15 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the seventh O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the eighth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the ninth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the tenth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the eleventh O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the twelfth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the thirteenth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the fourteenth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids.

Ti₁₁O₁₄结晶于三斜晶系P1空间群（triclinic P1 space group），其结构为三维骨架结构。体系中存在11种非等价的Ti²·⁵⁺（Ti+2.55+）配位位点。
在第一种Ti²·⁵⁺位点中，Ti²·⁵⁺与6个O²⁻离子配位，形成兼具共边与共角连接的TiO₆八面体（TiO6 octahedra）。共角八面体的倾斜角范围为2°~9°，Ti-O键长分布在2.08~2.15 Å之间。
在第二种Ti²·⁵⁺位点中，Ti²·⁵⁺与6个O²⁻离子配位，形成兼具共边与共角连接的TiO₆八面体。共角八面体的倾斜角范围为2°~7°，Ti-O键长分布在2.07~2.11 Å之间。
在第三种Ti²·⁵⁺位点中，Ti²·⁵⁺与6个O²⁻离子配位，形成兼具共边与共角连接的TiO₆八面体。共角八面体的倾斜角范围为2°~5°，Ti-O键长分布在2.05~2.10 Å之间。
在第四种Ti²·⁵⁺位点中，Ti²·⁵⁺与6个O²⁻离子配位，形成兼具共边与共角连接的TiO₆八面体。共角八面体的倾斜角范围为2°~9°，Ti-O键长分布在2.01~2.18 Å之间。
在第五种Ti²·⁵⁺位点中，Ti²·⁵⁺与6个O²⁻离子配位，形成兼具共边与共角连接的TiO₆八面体。共角八面体的倾斜角范围为3°~7°，Ti-O键长分布在2.05~2.14 Å之间。
在第六种Ti²·⁵⁺位点中，Ti²·⁵⁺与6个O²⁻离子配位，形成兼具共边与共角连接的TiO₆八面体。共角八面体的倾斜角范围为2°~6°，Ti-O键长分布在2.01~2.16 Å之间。
在第七种Ti²·⁵⁺位点中，Ti²·⁵⁺与6个O²⁻离子配位，形成兼具共边与共角连接的TiO₆八面体。共角八面体的倾斜角范围为2°~4°，Ti-O键长分布在2.05~2.11 Å之间。
在第八种Ti²·⁵⁺位点中，Ti²·⁵⁺与6个O²⁻离子配位，形成兼具共边与共角连接的TiO₆八面体。共角八面体的倾斜角范围为4°~6°，Ti-O键长分布在2.06~2.13 Å之间。
在第九种Ti²·⁵⁺位点中，Ti²·⁵⁺与6个O²⁻离子配位，形成兼具共边与共角连接的TiO₆八面体。共角八面体的倾斜角范围为2°~7°，Ti-O键长分布在2.07~2.11 Å之间。
在第十种Ti²·⁵⁺位点中，Ti²·⁵⁺与6个O²⁻离子配位，形成兼具共边与共角连接的TiO₆八面体。共角八面体的倾斜角范围为2°~6°，Ti-O键长分布在2.06~2.12 Å之间。
在第十一种Ti²·⁵⁺位点中，Ti²·⁵⁺与6个O²⁻离子配位，形成兼具共边与共角连接的TiO₆八面体。共角八面体的倾斜角范围为3°~5°，Ti-O键长分布在2.05~2.15 Å之间。
体系中存在14种非等价的O²⁻配位位点。
在第一种O²⁻位点中，O²⁻与5个Ti²·⁵⁺离子配位，形成兼具共边与共角连接的OTi₅四方锥构型（square pyramids）。
在第二种O²⁻位点中，O²⁻与5个Ti²·⁵⁺离子配位，形成兼具共边与共角连接的OTi₅四方锥构型。
在第三种O²⁻位点中，O²⁻以矩形跷跷板式配位几何（rectangular see-saw-like geometry）与4个Ti²·⁵⁺离子配位。
在第四种O²⁻位点中，O²⁻以矩形跷跷板式配位几何与4个Ti²·⁵⁺离子配位。
在第五种O²⁻位点中，O²⁻以矩形跷跷板式配位几何与4个Ti²·⁵⁺离子配位。
在第六种O²⁻位点中，O²⁻以矩形跷跷板式配位几何与4个Ti²·⁵⁺离子配位。
在第七种O²⁻位点中，O²⁻与5个Ti²·⁵⁺离子配位，形成兼具共边与共角连接的OTi₅四方锥构型。
在第八种O²⁻位点中，O²⁻与5个Ti²·⁵⁺离子配位，形成兼具共边与共角连接的OTi₅四方锥构型。
在第九种O²⁻位点中，O²⁻与5个Ti²·⁵⁺离子配位，形成兼具共边与共角连接的OTi₅四方锥构型。
在第十种O²⁻位点中，O²⁻与5个Ti²·⁵⁺离子配位，形成兼具共边与共角连接的OTi₅四方锥构型。
在第十一种O²⁻位点中，O²⁻与5个Ti²·⁵⁺离子配位，形成兼具共边与共角连接的OTi₅四方锥构型。
在第十二种O²⁻位点中，O²⁻与5个Ti²·⁵⁺离子配位，形成兼具共边与共角连接的OTi₅四方锥构型。
在第十三种O²⁻位点中，O²⁻与5个Ti²·⁵⁺离子配位，形成兼具共边与共角连接的OTi₅四方锥构型。
在第十四种O²⁻位点中，O²⁻与5个Ti²·⁵⁺离子配位，形成兼具共边与共角连接的OTi₅四方锥构型。