Materials Data on LiTi4O8 by Materials Project

LiTi4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.04 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.04 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.04 Å. There are twelve inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ 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 46–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the second Ti+3.75+ site, Ti+3.75+ 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 46–51°. There are a spread of Ti–O bond distances ranging from 1.97–2.09 Å. In the third Ti+3.75+ site, Ti+3.75+ 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 46–51°. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. In the fourth Ti+3.75+ site, Ti+3.75+ 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 46–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the fifth Ti+3.75+ site, Ti+3.75+ 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 46–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. In the sixth Ti+3.75+ site, Ti+3.75+ 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 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the seventh Ti+3.75+ site, Ti+3.75+ 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 48–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the eighth Ti+3.75+ site, Ti+3.75+ 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 47–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the ninth Ti+3.75+ site, Ti+3.75+ 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 46–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the tenth Ti+3.75+ site, Ti+3.75+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the eleventh Ti+3.75+ site, Ti+3.75+ 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 46–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the twelfth Ti+3.75+ site, Ti+3.75+ 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 46–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form OLiTi3 trigonal pyramids that share a cornercorner with one OLi2Ti3 square pyramid and corners with two equivalent OLiTi3 tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+ and three Ti+3.75+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLi2Ti3 square pyramid, a cornercorner with one OLiTi3 tetrahedra, corners with two equivalent OLiTi3 trigonal pyramids, and an edgeedge with one OLiTi3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLi2Ti3 square pyramid, a cornercorner with one OLiTi3 tetrahedra, corners with two equivalent OLiTi3 trigonal pyramids, an edgeedge with one OLi2Ti3 square pyramid, and an edgeedge with one OLiTi3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form OLiTi3 trigonal pyramids that share corners with two equivalent OLiTi3 tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, an edgeedge with one OLi2Ti3 square pyramid, and an edgeedge with one OLiTi3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form OLiTi3 trigonal pyramids that share corners with two equivalent OLiTi3 tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, and an edgeedge with one OLi2Ti3 square pyramid. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms.

LiTi₄O₈ 结晶于三斜晶系P1空间群（triclinic P1 space group），其结构为三维空间结构。存在三个不等价的Li⁺位点：在第一个Li⁺位点中，Li⁺以畸变矩形跷跷板型配位几何（distorted rectangular see-saw-like geometry）与四个O²⁻原子成键，Li–O键长分布范围为1.85~2.04 Å；在第二个Li⁺位点中，Li⁺同样以畸变矩形跷跷板型配位几何与四个O²⁻原子成键，Li–O键长分布范围为1.86~2.04 Å；在第三个Li⁺位点中，Li⁺以畸变矩形跷跷板型配位几何与四个O²⁻原子成键，Li–O键长分布范围为1.84~2.04 Å。存在十二个不等价的平均氧化态为+3.75的钛离子（Ti⁺3.75）位点：在第一个Ti⁺3.75位点中，该钛离子与六个O²⁻原子配位，形成兼具边共享与角共享（edge and corner-sharing）的TiO₆八面体（TiO6 octahedra）结构，共角八面体倾斜角（corner-sharing octahedra tilt angles）范围为46°~50°，Ti–O键长分布范围为1.97~2.03 Å；在第二个Ti⁺3.75位点中，该钛离子与六个O²⁻原子配位，形成兼具边共享与角共享的TiO₆八面体结构，共角八面体倾斜角范围为46°~51°，Ti–O键长分布范围为1.97~2.09 Å；在第三个Ti⁺3.75位点中，该钛离子与六个O²⁻原子配位，形成兼具边共享与角共享的TiO₆八面体结构，共角八面体倾斜角范围为46°~51°，Ti–O键长分布范围为1.98~2.13 Å；在第四个Ti⁺3.75位点中，该钛离子与六个O²⁻原子配位，形成兼具边共享与角共享的TiO₆八面体结构，共角八面体倾斜角范围为46°~50°，Ti–O键长分布范围为1.96~2.07 Å；在第五个Ti⁺3.75位点中，该钛离子与六个O²⁻原子配位，形成兼具边共享与角共享的TiO₆八面体结构，共角八面体倾斜角范围为46°~50°，Ti–O键长分布范围为1.96~2.02 Å；在第六个Ti⁺3.75位点中，该钛离子与六个O²⁻原子配位，形成兼具边共享与角共享的TiO₆八面体结构，共角八面体倾斜角范围为48°~49°，Ti–O键长分布范围为1.94~2.06 Å；在第七个Ti⁺3.75位点中，该钛离子与六个O²⁻原子配位，形成兼具边共享与角共享的TiO₆八面体结构，共角八面体倾斜角范围为48°~50°，Ti–O键长分布范围为1.95~2.05 Å；在第八个Ti⁺3.75位点中，该钛离子与六个O²⁻原子配位，形成兼具边共享与角共享的TiO₆八面体结构，共角八面体倾斜角范围为47°~50°，Ti–O键长分布范围为1.95~2.04 Å；在第九个Ti⁺3.75位点中，该钛离子与六个O²⁻原子配位，形成兼具边共享与角共享的TiO₆八面体结构，共角八面体倾斜角范围为46°~51°，Ti–O键长分布范围为1.95~2.02 Å；在第十个Ti⁺3.75位点中，该钛离子与六个O²⁻原子配位，形成兼具边共享与角共享的TiO₆八面体结构，共角八面体倾斜角范围为47°~51°，Ti–O键长分布范围为1.95~2.05 Å；在第十一个Ti⁺3.75位点中，该钛离子与六个O²⁻原子配位，形成兼具边共享与角共享的TiO₆八面体结构，共角八面体倾斜角范围为46°~50°，Ti–O键长分布范围为1.91~2.09 Å；在第十二个Ti⁺3.75位点中，该钛离子与六个O²⁻原子配位，形成兼具边共享与角共享的TiO₆八面体结构，共角八面体倾斜角范围为46°~51°，Ti–O键长分布范围为1.95~2.06 Å。存在二十四个不等价的O²⁻位点：在第一个O²⁻位点中，O²⁻采取3配位几何（3-coordinate geometry），与三个Ti⁺3.75原子成键；在第二个O²⁻位点中，O²⁻采取畸变三角平面配位几何（distorted trigonal planar geometry），与三个Ti⁺3.75原子成键；在第三个O²⁻位点中，O²⁻采取畸变三角平面配位几何，与三个Ti⁺3.75原子成键；在第四个O²⁻位点中，O²⁻采取3配位几何，与三个Ti⁺3.75原子成键；在第五个O²⁻位点中，O²⁻采取畸变三角平面配位几何，与三个Ti⁺3.75原子成键；在第六个O²⁻位点中，O²⁻采取畸变三角平面配位几何，与三个Ti⁺3.75原子成键；在第七个O²⁻位点中，O²⁻采取畸变三角平面配位几何，与三个Ti⁺3.75原子成键；在第八个O²⁻位点中，O²⁻与一个Li⁺和三个Ti⁺3.75原子成键，形成OLiTi₃三角锥结构（trigonal pyramid），该结构与一个OLi₂Ti₃四方锥结构（square pyramid）共享一个顶点，同时与两个等价的OLiTi₃四面体结构（tetrahedra）共享多个顶点；在第九个O²⁻位点中，O²⁻与一个Li⁺和三个Ti⁺3.75原子成键，形成兼具畸变边共享与角共享的OLiTi₃四面体结构；在第十个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何，与一个Li⁺和三个Ti⁺3.75原子成键；在第十一个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何，与一个Li⁺和三个Ti⁺3.75原子成键；在第十二个O²⁻位点中，O²⁻与两个Li⁺和三个Ti⁺3.75原子成键，形成兼具边共享与角共享的OLi₂Ti₃四方锥结构；在第十三个O²⁻位点中，O²⁻与一个Li⁺和三个Ti⁺3.75原子成键，形成畸变OLiTi₃四面体结构，该结构分别与一个OLi₂Ti₃四方锥、一个OLiTi₃四面体各共享一个顶点，与两个等价的OLiTi₃三角锥共享顶点，同时与一个OLiTi₃四面体共享一条边；在第十四个O²⁻位点中，O²⁻与一个Li⁺和三个Ti⁺3.75原子成键，形成畸变OLiTi₃四面体结构，该结构分别与一个OLi₂Ti₃四方锥、一个OLiTi₃四面体各共享一个顶点，与两个等价的OLiTi₃三角锥共享顶点，同时分别与一个OLi₂Ti₃四方锥和一个OLiTi₃三角锥各共享一条边；在第十五个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何，与一个Li⁺和三个Ti⁺3.75原子成键；在第十六个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何，与一个Li⁺和三个Ti⁺3.75原子成键；在第十七个O²⁻位点中，O²⁻采取畸变三角平面配位几何，与三个Ti⁺3.75原子成键；在第十八个O²⁻位点中，O²⁻与一个Li⁺和三个Ti⁺3.75原子成键，形成OLiTi₃三角锥结构，该结构与两个等价的OLiTi₃四面体共享顶点，与一个OLiTi₃三角锥共享一个顶点，与一个OLi₂Ti₃四方锥共享一条边，同时与一个OLiTi₃四面体共享一条边；在第十九个O²⁻位点中，O²⁻与一个Li⁺和三个Ti⁺3.75原子成键，形成OLiTi₃三角锥结构，该结构与两个等价的OLiTi₃四面体共享顶点，与一个OLiTi₃三角锥共享一个顶点，同时与一个OLi₂Ti₃四方锥共享一条边；在第二十个O²⁻位点中，O²⁻采取畸变三角平面配位几何，与三个Ti⁺3.75原子成键；在第二十一个O²⁻位点中，O²⁻采取3配位几何，与三个Ti⁺3.75原子成键；在第二十二个O²⁻位点中，O²⁻采取3配位几何，与三个Ti⁺3.75原子成键；在第二十三个O²⁻位点中，O²⁻采取3配位几何，与三个Ti⁺3.75原子成键；在第二十四个O²⁻位点中，O²⁻采取畸变三角平面配位几何，与三个Ti⁺3.75原子成键。