Materials Data on NaSm2Se3 by Materials Project

NaSm2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent SmSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.95 Å) and four longer (2.98 Å) Na–Se bond lengths. Sm+2.50+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent SmSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven equivalent SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sm–Se bond distances ranging from 2.94–2.98 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and four equivalent Sm+2.50+ atoms to form a mixture of corner and edge-sharing SeNa2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to two equivalent Na1+ and four equivalent Sm+2.50+ atoms to form a mixture of corner and edge-sharing SeNa2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

NaSm₂Se₃具有类Caswellsilverite结构，结晶于正交晶系Immm空间群。该结构为三维结构。Na¹⁺与六个Se²⁻原子键合，形成NaSe₆八面体；这些八面体与两个等价的NaSe₆八面体共享顶点，与四个等价的SmSe₆八面体共享顶点，与两个等价的NaSe₆八面体共享边，还与十个等价的SmSe₆八面体共享边。共享顶点的八面体倾斜角为0°。Na–Se键长存在两种较短键（2.95 Å）和四种较长键（2.98 Å）。Sm²·⁵⁺与六个Se²⁻原子键合，形成SmSe₆八面体；这些八面体与两个等价的NaSe₆八面体共享顶点，与四个等价的SmSe₆八面体共享顶点，与五个等价的NaSe₆八面体共享边，还与七个等价的SmSe₆八面体共享边。共享顶点的八面体倾斜角范围为0–2°。Sm–Se键距分布在2.94–2.98 Å范围内。存在两个不等价的Se²⁻位点。在第一个Se²⁻位点中，Se²⁻与两个等价的Na¹⁺和四个等价的Sm²·⁵⁺原子键合，形成共享顶点与边的SeNa₂Sm₄八面体混合物；共享顶点的八面体倾斜角范围为0–1°。在第二个Se²⁻位点中，Se²⁻与两个等价的Na¹⁺和四个等价的Sm²·⁵⁺原子键合，形成共享顶点与边的SeNa₂Sm₄八面体混合物；共享顶点的八面体倾斜角范围为0–2°。