Materials Data on Li3MgTi8O16 by Materials Project

Li3MgTi8O16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are three shorter (2.03 Å) and one longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.00 Å) and one longer (2.10 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is one shorter (1.97 Å) and three longer (2.01 Å) Li–O bond length. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, and edges with six TiO6 octahedra. There are three shorter (2.06 Å) and three longer (2.13 Å) Mg–O bond lengths. There are four inequivalent Ti+3.38+ sites. In the first Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. In the second Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.00 Å) and three longer (2.05 Å) Ti–O bond lengths. In the third Ti+3.38+ site, Ti+3.38+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is three shorter (1.90 Å) and one longer (1.93 Å) Ti–O bond length. In the fourth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.38+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.38+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two equivalent Ti+3.38+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti+3.38+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.38+ atoms to form corner-sharing OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.38+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids.

Li₃MgTi₈O₁₆为尖晶石衍生结构，结晶于三方晶系R3m空间群，整体为三维晶体结构。体系中存在3个非等价Li⁺配位位点。在第一个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体，该四面体与12个TiO₆八面体共享顶点。顶点共享八面体的倾斜角范围为59°~62°，Li-O键长包含3条较短的2.03 Å与1条较长的2.09 Å。
在第二个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体，该四面体分别与3个等价MgO₆八面体及9个TiO₆八面体共享顶点，顶点共享八面体的倾斜角范围为57°~60°，Li-O键长包含3条较短的2.00 Å与1条较长的2.10 Å。
在第三个Li⁺位点中，Li⁺与4个O²⁻配位形成LiO₄四面体，该四面体与12个TiO₆八面体共享顶点，顶点共享八面体的倾斜角范围为57°~60°，Li-O键长包含1条较短的1.97 Å与3条较长的2.01 Å。
Mg²⁺与6个O²⁻配位形成MgO₆八面体，该八面体分别与3个等价LiO₄四面体、3个等价TiO₄四面体共享顶点，并与6个TiO₆八面体共享棱边。Mg-O键长包含3条较短的2.06 Å与3条较长的2.13 Å。
体系中存在4个非等价Ti^3.38+配位位点。在第一个Ti^3.38+位点中，Ti^3.38+与6个O²⁻配位形成TiO₆八面体，该八面体与1个TiO₄四面体共享顶点、与5个LiO₄四面体共享顶点、与1个MgO₆八面体共享棱边，并与5个TiO₆八面体共享棱边。Ti-O键长分布范围为1.98~2.13 Å。
在第二个Ti^3.38+位点中，Ti^3.38+与6个O²⁻配位形成TiO₆八面体，该八面体与6个LiO₄四面体共享顶点，并与6个TiO₆八面体共享棱边。Ti-O键长包含3条较短的2.00 Å与3条较长的2.05 Å。
在第三个Ti^3.38+位点中，Ti^3.38+与4个O²⁻配位形成TiO₄四面体，该四面体与3个等价MgO₆八面体共享顶点，并与9个TiO₆八面体共享顶点，顶点共享八面体的倾斜角范围为56°~58°，Ti-O键长包含3条较短的1.90 Å与1条较长的1.93 Å。
在第四个Ti^3.38+位点中，Ti^3.38+与6个O²⁻配位形成TiO₆八面体，该八面体与2个等价TiO₄四面体共享顶点、与4个LiO₄四面体共享顶点、与1个MgO₆八面体共享棱边，并与5个TiO₆八面体共享棱边。Ti-O键长分布范围为1.98~2.13 Å。
体系中存在8个非等价O²⁻配位位点。在第一个O²⁻位点中，O²⁻分别与1个Li⁺及3个Ti^3.38+配位，形成兼具扭曲顶点共享与棱边共享的OLiTi₃四面体结构。在第二个O²⁻位点中，O²⁻以扭曲矩形跷跷板式构型与4个Ti^3.38+配位。在第三个O²⁻位点中，O²⁻分别与1个Li⁺及3个等价Ti^3.38+配位，形成扭曲顶点共享型OLiTi₃三角锥结构。在第四个O²⁻位点中，O²⁻以矩形跷跷板式构型与1个Li⁺、1个Mg²⁺及2个等价Ti^3.38+配位。在第五个O²⁻位点中，O²⁻以扭曲矩形跷跷板式构型与1个Mg²⁺及3个Ti^3.38+配位。在第六个O²⁻位点中，O²⁻分别与1个Li⁺及3个等价Ti^3.38+配位，形成顶点共享型OLiTi₃四面体结构。在第七个O²⁻位点中，O²⁻以扭曲矩形跷跷板式构型与1个Li⁺及3个等价Ti^3.38+配位。在第八个O²⁻位点中，O²⁻分别与1个Li⁺及3个Ti^3.38+配位，形成兼具扭曲顶点共享与棱边共享的OLiTi₃三角锥结构。