Materials Data on LiMnSnO4 by Materials Project

LiMnSnO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is two shorter (1.99 Å) and two longer (2.00 Å) Sn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mn3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn3+, and one Sn4+ atom.

LiMnSnO₄为源自黑锰矿（Hausmannite）的晶体结构，结晶于四方晶系P4₃22空间群。该结构为三维结构。Li¹⁺与六个O²⁻配位形成LiO₆八面体，该八面体与六个等价的SnO₄四面体共顶，与两个等价的LiO₆八面体共边，同时与四个等价的MnO₆八面体共边。Li-O键的键长分布于2.03~2.33 Å范围内。Mn³⁺与六个O²⁻配位形成MnO₆八面体，该八面体与六个等价的SnO₄四面体共顶，与两个等价的MnO₆八面体共边，同时与四个等价的LiO₆八面体共边。Mn-O键的键长分布于1.95~2.24 Å范围内。Sn⁴⁺与四个O²⁻配位形成SnO₄四面体，该四面体与六个等价的LiO₆八面体共顶，同时与六个等价的MnO₆八面体共顶。共顶八面体的倾斜角范围为55°~59°。Sn-O键存在两组键长：两个较短的键长为1.99 Å，其余两个较长的键长为2.00 Å。体系中存在两个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与两个等价的Li¹⁺、一个Mn³⁺及一个Sn⁴⁺配位。在第二个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何与一个Li¹⁺、两个等价的Mn³⁺及一个Sn⁴⁺配位。