Materials Data on Ti13O22 by Materials Project

Ti13O22 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are five inequivalent Ti+3.38+ sites. In the first Ti+3.38+ site, Ti+3.38+ 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 42–62°. There are a spread of Ti–O bond distances ranging from 1.97–2.11 Å. In the second Ti+3.38+ site, Ti+3.38+ 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 13–18°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the third Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the fourth Ti+3.38+ site, Ti+3.38+ 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 9–19°. There are four shorter (2.03 Å) and two longer (2.08 Å) Ti–O bond lengths. In the fifth Ti+3.38+ site, Ti+3.38+ 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 13–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.38+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.38+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.38+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.38+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.38+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.38+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.38+ atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids.

Ti₁₃O₂₂结晶于正交晶系（orthorhombic）Cmce空间群。该结构为三维空间结构。存在5个非等价的Ti³.₃₈⁺位点。在第一个Ti³.₃₈⁺位点中，Ti³.₃₈⁺与6个O²⁻原子配位，形成兼具棱共享与角共享特征的TiO₆八面体。角共享八面体的倾斜角范围为42°~62°，Ti-O键的键长分布区间为1.97~2.11 Å。在第二个Ti³.₃₈⁺位点中，Ti³.₃₈⁺与6个O²⁻原子配位，形成兼具棱共享与角共享特征的TiO₆八面体。角共享八面体的倾斜角范围为13°~18°，Ti-O键的键长分布区间为1.98~2.14 Å。在第三个Ti³.₃₈⁺位点中，Ti³.₃₈⁺与6个O²⁻原子配位，形成兼具面共享、棱共享与角共享特征的TiO₆八面体。角共享八面体的倾斜角范围为9°~51°，Ti-O键的键长分布区间为1.91~2.12 Å。在第四个Ti³.₃₈⁺位点中，Ti³.₃₈⁺与6个O²⁻原子配位，形成兼具棱共享与角共享特征的TiO₆八面体。角共享八面体的倾斜角范围为9°~19°，该位点的Ti-O键包含4条长度为2.03 Å的较短键与2条长度为2.08 Å的较长键。在第五个Ti³.₃₈⁺位点中，Ti³.₃₈⁺与6个O²⁻原子配位，形成兼具棱共享与角共享特征的TiO₆八面体。角共享八面体的倾斜角范围为13°~50°，Ti-O键的键长分布区间为1.91~2.16 Å。存在7个非等价的O²⁻位点。在第一个O²⁻位点中，O²⁻与4个Ti³.₃₈⁺原子配位，配位几何为矩形跷跷板状。在第二个O²⁻位点中，O²⁻与3个Ti³.₃₈⁺原子配位，配位几何为畸变三角平面型。在第三个O²⁻位点中，O²⁻与3个Ti³.₃₈⁺原子配位，配位几何为T型。在第四个O²⁻位点中，O²⁻与4个Ti³.₃₈⁺原子配位，配位几何为矩形跷跷板状。在第五个O²⁻位点中，O²⁻与3个Ti³.₃₈⁺原子配位，配位几何为T型。在第六个O²⁻位点中，O²⁻与4个Ti³.₃₈⁺原子配位，配位几何为畸变跷跷板状。在第七个O²⁻位点中，O²⁻与4个Ti³.₃₈⁺原子配位，形成兼具棱共享与角共享特征的OTi₄三角锥。