Materials Data on Li4Ti5Mn3O16 by Materials Project

Li4Ti5Mn3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 1.85–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with five TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.83–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.83–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with three TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–O bond distances ranging from 1.83–2.24 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with five TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 2.06–2.20 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with three TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Mn+2.67+ atom. In the second O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Mn+2.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn+2.67+ atom to form corner-sharing OLiTi2Mn tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+2.67+ atoms to form corner-sharing OLiTiMn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn+2.67+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Mn tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Mn+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Mn+2.67+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Mn+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Mn+2.67+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+2.67+ atoms to form corner-sharing OLiTiMn2 tetrahedra.

Li₄Ti₅Mn₃O₁₆ 具有黑锰矿（Hausmannite）型结构，结晶于单斜晶系Cm空间群（monoclinic Cm space group），为三维晶体结构。体系中存在4个非等价的Li⁺位点。在第一个Li⁺位点中，Li⁺与4个O²⁻成键，形成LiO₄四面体（LiO₄ tetrahedra），该四面体与5个MnO₆八面体（MnO₆ octahedra）和7个TiO₆八面体（TiO₆ octahedra）共享顶点。共顶八面体的倾斜角范围为53°~66°，Li-O键长分布为1.98~2.03 Å。在第二个Li⁺位点中，Li⁺与4个O²⁻成键，形成畸变LiO₄四面体，该四面体与2个等价MnO₆八面体共享顶点、与4个TiO₆八面体共享顶点，与1个MnO₆八面体共享边，同时与2个等价TiO₆八面体共享边。共顶八面体的倾斜角范围为55°~68°，Li-O键长分布为1.85~2.05 Å。在第三个Li⁺位点中，Li⁺与4个O²⁻成键，形成LiO₄四面体，该四面体与1个MnO₆八面体共享顶点、与5个TiO₆八面体共享顶点，与1个TiO₆八面体共享边，同时与2个等价MnO₆八面体共享边。共顶八面体的倾斜角范围为52°~66°，Li-O键长分布为1.83~2.04 Å。在第四个Li⁺位点中，Li⁺与4个O²⁻成键，形成LiO₄四面体，该四面体与4个MnO₆八面体共享顶点、与8个TiO₆八面体共享顶点。共顶八面体的倾斜角范围为51°~67°，Li-O键长分布为1.99~2.10 Å。体系中存在4个非等价的Ti⁴+位点。在第一个Ti⁴+位点中，Ti⁴+与6个O²⁻成键，形成TiO₆八面体，该八面体与2个等价TiO₆八面体共享顶点、与4个LiO₄四面体共享顶点，与1个TiO₆八面体共享边，与4个等价MnO₆八面体共享边，同时与1个LiO₄四面体共享边。共顶八面体的倾斜角为47°，Ti-O键长分布为1.83~2.18 Å。在第二个Ti⁴+位点中，Ti⁴+与6个O²⁻成键，形成TiO₆八面体，该八面体与2个等价TiO₆八面体共享顶点、与4个LiO₄四面体共享顶点，与2个等价MnO₆八面体共享边，与3个TiO₆八面体共享边，同时与1个LiO₄四面体共享边。共顶八面体的倾斜角范围为49°~53°，Ti-O键长分布为1.83~2.24 Å。在第三个Ti⁴+位点中，Ti⁴+与6个O²⁻成键，形成畸变TiO₆八面体，该八面体与2个等价TiO₆八面体共享顶点、与4个等价MnO₆八面体共享顶点，与6个LiO₄四面体共享顶点，与1个MnO₆八面体共享边，同时与2个等价TiO₆八面体共享边。共顶八面体的倾斜角范围为47°~55°，Ti-O键长分布为1.86~2.17 Å。在第四个Ti⁴+位点中，Ti⁴+与6个O²⁻成键，形成畸变TiO₆八面体，该八面体与2个等价MnO₆八面体共享顶点、与4个等价TiO₆八面体共享顶点，与6个LiO₄四面体共享顶点，与1个TiO₆八面体共享边，同时与2个等价MnO₆八面体共享边。共顶八面体的倾斜角范围为49°~54°，Ti-O键长分布为1.85~2.18 Å。体系中存在2个非等价的Mn².67+位点。在第一个Mn².67+位点中，Mn².67+与6个O²⁻成键，形成MnO₆八面体，该八面体与2个等价TiO₆八面体共享顶点、与4个LiO₄四面体共享顶点，与5个TiO₆八面体共享边，同时与1个LiO₄四面体共享边。共顶八面体的倾斜角为54°，Mn-O键长分布为2.06~2.20 Å。在第二个Mn².67+位点中，Mn².67+与6个O²⁻成键，形成MnO₆八面体，该八面体与2个等价TiO₆八面体共享顶点、与4个LiO₄四面体共享顶点，与2个等价MnO₆八面体共享边，与3个TiO₆八面体共享边，同时与1个LiO₄四面体共享边。共顶八面体的倾斜角范围为53°~55°，Mn-O键长分布为1.94~2.27 Å。体系中存在12个非等价的O²-位点。在第一个O²-位点中，O²-以畸变矩形跷跷板状配位几何与1个Li⁺、2个Ti⁴+和1个Mn².67+成键。在第二个O²-位点中，O²-与1个Li⁺和3个Ti⁴+成键，形成兼具畸变边共享和顶点共享结构的OLiTi₃四面体。在第三个O²-位点中，O²-以矩形跷跷板状配位几何与1个Li⁺、2个等价Ti⁴+和1个Mn².67+成键。在第四个O²-位点中，O²-与1个Li⁺、2个等价Ti⁴+和1个Mn².67+成键，形成顶点共享的OLiTi₂Mn四面体。在第五个O²-位点中，O²-与1个Li⁺、1个Ti⁴+和2个等价Mn².67+成键，形成顶点共享的OLiTiMn₂四面体。在第六个O²-位点中，O²-与1个Li⁺、2个Ti⁴+和1个Mn².67+成键，形成兼具畸变边共享和顶点共享结构的OLiTi₂Mn四面体。在第七个O²-位点中，O²-以矩形跷跷板状配位几何与1个Li⁺和3个Ti⁴+成键。在第八个O²-位点中，O²-以矩形跷跷板状配位几何与1个Li⁺、1个Ti⁴+和2个等价Mn².67+成键。在第九个O²-位点中，O²-以畸变矩形跷跷板状配位几何与1个Li⁺、2个Ti⁴+和1个Mn².67+成键。在第十个O²-位点中，O²-以畸变矩形跷跷板状配位几何与1个Li⁺、1个Ti⁴+和2个等价Mn².67+成键。在第十一个O²-位点中，O²-以畸变矩形跷跷板状配位几何与1个Li⁺、2个Ti⁴+和1个Mn².67+成键。在第十二个O²-位点中，O²-与1个Li⁺、1个Ti⁴+和2个等价Mn².67+成键，形成顶点共享的OLiTiMn₂四面体。