Materials Data on Li3Mn4(FeO6)2 by Materials Project

Li3Mn4(FeO6)2 is Spinel-derived structured and crystallizes in the triclinic P-1 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 four FeO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. There are five inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the fifth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are four shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are four shorter (2.03 Å) and two longer (2.05 Å) Fe–O bond lengths. 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+ and three Mn+3.75+ atoms. In the second O2- site, O2- is bonded to one Li1+, two Mn+3.75+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.75+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.75+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+3.75+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.75+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+3.75+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.75+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+3.75+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share a cornercorner with one OLiMn2Fe tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMnFe2 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.75+, and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, one Mn+3.75+, and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 trigonal pyramids.

Li₃Mn₄(FeO₆)₂为尖晶石衍生结构，结晶于三斜晶系P-1空间群，其结构为三维结构。存在三个不等价的Li⁺位点。在第一个Li⁺位点中，Li⁺与四个O²⁻原子成键，形成LiO₄四面体，该四面体与四个FeO₆八面体以及八个MnO₆八面体共享顶角。共享顶角的八面体倾斜角范围为54°至65°，Li-O键长分布区间为1.95~2.03 Å。在第二个Li⁺位点中，Li⁺与四个O²⁻原子成键，形成LiO₄四面体，该四面体与五个FeO₆八面体以及七个MnO₆八面体共享顶角。共享顶角的八面体倾斜角范围为55°至63°，Li-O键长分布区间为1.98~2.05 Å。在第三个Li⁺位点中，Li⁺与四个O²⁻原子成键，形成LiO₄四面体，该四面体与三个等价的FeO₆八面体以及九个MnO₆八面体共享顶角。共享顶角的八面体倾斜角范围为55°至64°，Li-O键长分布区间为1.98~2.05 Å。存在五个不等价的Mn^3.75+位点。在第一个Mn^3.75+位点中，Mn^3.75+与六个O²⁻原子成键，形成MnO₆八面体，该八面体与六个LiO₄四面体共享顶角，与三个MnO₆八面体以及三个FeO₆八面体共享棱边。Mn-O键长分布区间为1.92~1.97 Å。在第二个Mn^3.75+位点中，Mn^3.75+与六个O²⁻原子成键，形成MnO₆八面体，该八面体与六个LiO₄四面体共享顶角，与两个等价的FeO₆八面体以及四个MnO₆八面体共享棱边。Mn-O键长分布区间为1.96~2.21 Å。在第三个Mn^3.75+位点中，Mn^3.75+与六个O²⁻原子成键，形成MnO₆八面体，该八面体与六个LiO₄四面体共享顶角，与两个等价的FeO₆八面体以及四个MnO₆八面体共享棱边。Mn-O键长分布区间为1.93~1.97 Å。在第四个Mn^3.75+位点中，Mn^3.75+与六个O²⁻原子成键，形成MnO₆八面体，该八面体与六个等价的LiO₄四面体共享顶角，与两个等价的FeO₆八面体以及四个MnO₆八面体共享棱边。Mn-O键长分布区间为1.94~1.96 Å。在第五个Mn^3.75+位点中，Mn^3.75+与六个O²⁻原子成键，形成MnO₆八面体，该八面体与六个LiO₄四面体共享顶角，与两个等价的MnO₆八面体以及四个FeO₆八面体共享棱边。Mn-O键长分布区间为1.94~1.97 Å。存在三个不等价的Fe³+位点。在第一个Fe³+位点中，Fe³+与六个O²⁻原子成键，形成FeO₆八面体，该八面体与六个LiO₄四面体共享顶角，与六个MnO₆八面体共享棱边。Fe-O键长分布区间为2.03~2.06 Å。在第二个Fe³+位点中，Fe³+与六个O²⁻原子成键，形成FeO₆八面体，该八面体与六个LiO₄四面体共享顶角，与两个等价的FeO₆八面体以及四个MnO₆八面体共享棱边。该位点存在四个较短的Fe-O键（键长2.03 Å）与两个较长的Fe-O键（键长2.07 Å）。在第三个Fe³+位点中，Fe³+与六个O²⁻原子成键，形成FeO₆八面体，该八面体与六个LiO₄四面体共享顶角，与两个等价的FeO₆八面体以及四个MnO₆八面体共享棱边。该位点存在四个较短的Fe-O键（键长2.03 Å）与两个较长的Fe-O键（键长2.05 Å）。存在十二个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻与一个Li⁺以及三个Mn^3.75+原子成键，配位几何为畸变矩形跷跷板型。在第二个O²⁻位点中，O²⁻与一个Li⁺、两个Mn^3.75+以及一个Fe³+原子成键，形成兼具畸变棱共享与顶角共享特征的OLiMn₂Fe三角锥结构。在第三个O²⁻位点中，O²⁻与一个Li⁺、两个Mn^3.75+以及一个Fe³+原子成键，配位几何为畸变矩形跷跷板型。在第四个O²⁻位点中，O²⁻与一个Li⁺以及三个Mn^3.75+原子成键，配位几何为畸变矩形跷跷板型。在第五个O²⁻位点中，O²⁻与一个Li⁺、两个Mn^3.75+以及一个Fe³+原子成键，形成兼具畸变棱共享与顶角共享特征的OLiMn₂Fe三角锥结构。在第六个O²⁻位点中，O²⁻与一个Li⁺、两个Mn^3.75+以及一个Fe³+原子成键，形成兼具畸变棱共享与顶角共享特征的OLiMn₂Fe三角锥结构。在第七个O²⁻位点中，O²⁻与一个Li⁺、两个Mn^3.75+以及一个Fe³+原子成键，形成兼具畸变棱共享与顶角共享特征的OLiMn₂Fe三角锥结构。在第八个O²⁻位点中，O²⁻与一个Li⁺、两个Mn^3.75+以及一个Fe³+原子成键，形成兼具畸变棱共享与顶角共享特征的OLiMn₂Fe四面体结构。在第九个O²⁻位点中，O²⁻与一个Li⁺、两个Mn^3.75+以及一个Fe³+原子成键，配位几何为畸变矩形跷跷板型。在第十个O²⁻位点中，O²⁻与一个Li⁺、两个Mn^3.75+以及一个Fe³+原子成键，形成畸变OLiMn₂Fe三角锥结构，该三角锥与一个OLiMn₂Fe四面体共享顶角，与五个OLiMn₂Fe三角锥共享顶角，并与一个OLiMnFe₂三角锥共享棱边。在第十一个O²⁻位点中，O²⁻与一个Li⁺、一个Mn^3.75+以及两个Fe³+原子成键，配位几何为畸变矩形跷跷板型。在第十二个O²⁻位点中，O²⁻与一个Li⁺、一个Mn^3.75+以及两个Fe³+原子成键，形成兼具畸变棱共享与顶角共享特征的OLiMnFe₂三角锥结构。