Materials Data on LiFe3(SnS4)2 by Materials Project

LiFe3(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are two shorter (2.36 Å) and two longer (2.42 Å) Li–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.45 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are two shorter (2.28 Å) and two longer (2.34 Å) Fe–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.54–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sn3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sn3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Sn3+ atoms.

LiFe₃(SnS₄)₂为尖晶石衍生结构，结晶于正交晶系Imm2空间群。该结构为三维框架结构。Li⁺与四个S²⁻配位形成LiS₄四面体，该四面体分别与六个等价的FeS₆八面体、六个等价的SnS₆八面体通过顶角相连，共顶八面体的倾斜角范围为45°~67°。Li–S键存在两组键长，分别为较短的2.36 Å和较长的2.42 Å。存在两个不等价的Fe³+位点：在第一个Fe³+位点中，Fe³+与六个S²⁻配位形成FeS₆八面体，该八面体分别与三个等价的LiS₄四面体、三个等价的FeS₄四面体顶角相连，同时与两个等价的FeS₆八面体、四个等价的SnS₆八面体通过棱边相连，Fe–S键的键长分布范围为2.28~2.45 Å；在第二个Fe³+位点中，Fe³+与四个S²⁻配位形成FeS₄四面体，该四面体分别与六个等价的FeS₆八面体、六个等价的SnS₆八面体顶角相连，共顶八面体的倾斜角范围为49°~65°，Fe–S键存在两组键长，分别为较短的2.28 Å和较长的2.34 Å。Sn³+与六个S²⁻配位形成SnS₆八面体，该八面体分别与三个等价的LiS₄四面体、三个等价的FeS₄四面体顶角相连，同时与两个等价的SnS₆八面体、四个等价的FeS₆八面体通过棱边相连，Sn–S键的键长分布范围为2.54~2.59 Å。存在四个不等价的S²⁻位点：在第一个S²⁻位点中，S²⁻以类矩形跷跷板配位几何构型与两个Fe³+及两个等价的Sn³+配位；在第二个S²⁻位点中，S²⁻以畸变类矩形跷跷板配位几何构型与三个Fe³+及一个Sn³+配位；在第三个S²⁻位点中，S²⁻以畸变类矩形跷跷板配位几何构型与一个Li⁺、两个等价的Fe³+及一个Sn³+配位；在第四个S²⁻位点中，S²⁻以畸变类矩形跷跷板配位几何构型与一个Li⁺、一个Fe³+及两个等价的Sn³+配位。