Materials Data on Lu2PbSe4 by Materials Project

Lu2PbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Lu–Se bond distances ranging from 2.79–2.86 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Lu–Se bond distances ranging from 2.76–2.86 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.20–3.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Lu3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Lu3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Lu3+ and two equivalent Pb2+ atoms.

Lu₂PbSe₄晶体属于正交晶系（orthorhombic）的Pnma空间群，结构呈三维网状。存在两种不等价的Lu³⁺位点：第一个Lu³⁺位点中，Lu³⁺与六个Se²⁻原子成键，形成共顶点和共边连接的LuSe₆八面体（octahedra）混合结构，共顶点八面体的倾斜角范围为47–61°，Lu–Se键长分布范围为2.79–2.86 Å；第二个Lu³⁺位点中，Lu³⁺同样与六个Se²⁻原子成键，形成共顶点和共边连接的LuSe₆八面体混合结构，其共顶点八面体的倾斜角范围亦为47–61°，Lu–Se键长分布范围为2.76–2.86 Å。Pb²⁺采用八配位几何构型（8-coordinate geometry）与八个Se²⁻原子成键，Pb–Se键长分布范围为3.20–3.47 Å。存在四种不等价的Se²⁻位点：第一个Se²⁻位点中，Se²⁻采用三配位几何构型（3-coordinate geometry）与三个Lu³⁺和两个等价的Pb²⁺原子成键；第二个Se²⁻位点中，Se²⁻采用五配位几何构型（5-coordinate geometry）与三个等价的Lu³⁺和两个等价的Pb²⁺原子成键；第三个Se²⁻位点中，Se²⁻采用三配位几何构型与三个Lu³⁺和两个等价的Pb²⁺原子成键；第四个Se²⁻位点中，Se²⁻采用三配位几何构型与三个等价的Lu³⁺和两个等价的Pb²⁺原子成键。