Materials Data on Na2Ti9O19 by Materials Project

Na2Ti9O19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.17 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.62 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.36 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.33 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.50 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.52 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.37 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.36 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti4+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti4+ atoms.

Na₂Ti₉O₁₉ 结晶于单斜晶系Cm空间群。该结构为三维框架结构。体系中存在两类非等价的Na⁺位点。在第一类Na⁺位点中，Na⁺以平面正方形配位几何与四个O²⁻原子成键，存在两组Na–O键长，分别为较短的2.03 Å与较长的2.17 Å，各包含两个键长相等的键。在第二类Na⁺位点中，Na⁺以七配位几何与七个O²⁻原子成键，Na–O键距分布范围为2.51~2.62 Å。体系中存在九类非等价的Ti⁴+位点。在第一类Ti⁴+位点中，Ti⁴+与六个O²⁻原子成键，形成共角TiO₆八面体，八面体倾斜角为25°，Ti–O键距分布范围为1.85~2.17 Å。在第二类Ti⁴+位点中，Ti⁴+与六个O²⁻原子成键，形成共角TiO₆八面体，八面体倾斜角为25°，Ti–O键距分布范围为1.85~2.17 Å。在第三类Ti⁴+位点中，Ti⁴+以六配位几何与六个O²⁻原子成键，Ti–O键距分布范围为1.74~2.36 Å。在第四类Ti⁴+位点中，Ti⁴+以六配位几何与六个O²⁻原子成键，Ti–O键距分布范围为1.76~2.33 Å。在第五类Ti⁴+位点中，Ti⁴+以六配位几何与六个O²⁻原子成键，Ti–O键距分布范围为1.76~2.50 Å。在第六类Ti⁴+位点中，Ti⁴+以六配位几何与六个O²⁻原子成键，Ti–O键距分布范围为1.74~2.52 Å。在第七类Ti⁴+位点中，Ti⁴+以六配位几何与六个O²⁻原子成键，Ti–O键距分布范围为1.77~2.37 Å。在第八类Ti⁴+位点中，Ti⁴+以六配位几何与六个O²⁻原子成键，Ti–O键距分布范围为1.76~2.36 Å。在第九类Ti⁴+位点中，Ti⁴+与六个O²⁻原子成键，形成共角TiO₆八面体，八面体倾斜角为11°，Ti–O键距分布范围为1.90~2.14 Å。体系中存在十九类非等价的O²⁻位点。在第一类O²⁻位点中，O²⁻以畸变三角平面配位几何与三个Ti⁴+原子成键。在第二类O²⁻位点中，O²⁻以畸变三角平面配位几何与三个Ti⁴+原子成键。在第三类O²⁻位点中，O²⁻以二配位几何与一个Na⁺及两个Ti⁴+原子成键。在第四类O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何与两个等价的Na⁺及两个Ti⁴+原子成键。在第五类O²⁻位点中，O²⁻以畸变T型配位几何与三个Ti⁴+原子成键。在第六类O²⁻位点中，O²⁻以畸变T型配位几何与三个Ti⁴+原子成键。在第七类O²⁻位点中，O²⁻与四个Ti⁴+原子成键，形成兼具畸变边共享与角共享特征的OTi₄三角锥结构。在第八类O²⁻位点中，O²⁻与四个Ti⁴+原子成键，形成畸变共角OTi₄三角锥结构。在第九类O²⁻位点中，O²⁻以畸变非共面三角几何与三个Ti⁴+原子成键。在第十类O²⁻位点中，O²⁻以三配位几何与三个Ti⁴+原子成键。在第十一类O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何与两个等价的Na⁺及两个Ti⁴+原子成键。在第十二类O²⁻位点中，O²⁻以二配位几何与一个Na⁺及两个Ti⁴+原子成键。在第十三类O²⁻位点中，O²⁻以畸变T型配位几何与一个Na⁺及两个等价的Ti⁴+原子成键。在第十四类O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何与一个Na⁺及三个Ti⁴+原子成键。在第十五类O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何与一个Na⁺及三个Ti⁴+原子成键。在第十六类O²⁻位点中，O²⁻与四个Ti⁴+原子成键，形成畸变OTi₄四面体结构。在第十七类O²⁻位点中，O²⁻以四配位几何与四个Ti⁴+原子成键。在第十八类O²⁻位点中，O²⁻以畸变T型配位几何与一个Na⁺及两个Ti⁴+原子成键。在第十九类O²⁻位点中，O²⁻以畸变T型配位几何与一个Na⁺及两个Ti⁴+原子成键。