Materials Data on Sm4MnS7 by Materials Project

Sm4MnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.63 Å) and three longer (2.65 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.70–3.17 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.54 Å) and three longer (2.76 Å) Mn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sm3+ atoms. In the second S2- site, S2- is bonded to four Sm3+ atoms to form corner-sharing SSm4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent Mn2+ atoms to form distorted SSm3Mn2 square pyramids that share corners with two equivalent SSm3Mn2 square pyramids, corners with three equivalent SSm4 tetrahedra, edges with four equivalent SSm3Mn2 square pyramids, and faces with two equivalent SSm3Mn2 square pyramids.

Sm₄MnS₇结晶于六方P6₃空间群。其晶体结构为三维结构。存在两个不等价的Sm³+位点。在第一个Sm³+位点中，Sm³+以矩形跷板式配位几何与四个S²-原子成键，Sm–S键长存在一个较短值（2.63 Å）与三个较长值（2.65 Å）。在第二个Sm³+位点中，Sm³+采取7配位几何，与七个S²-原子成键，Sm–S键长分布范围为2.70~3.17 Å。Mn²+与六个等价的S²-原子成键，形成面共享的MnS₆八面体，Mn–S键长包含三个较短值（2.54 Å）与三个较长值（2.76 Å）。存在三个不等价的S²-位点：在第一个S²-位点中，S²-以畸变矩形跷板式配位几何与四个Sm³+原子成键；在第二个S²-位点中，S²-与四个Sm³+原子结合，形成角共享的SSm₄四面体；在第三个S²-位点中，S²-与三个等价的Sm³+原子及两个等价的Mn²+原子结合，形成畸变的SSm₃Mn₂四方锥；该四方锥可与两个等价的SSm₃Mn₂四方锥共角、与三个等价的SSm₄四面体共角、与四个等价的SSm₃Mn₂四方锥共边，同时与两个等价的SSm₃Mn₂四方锥共面。