Materials Data on Na(MoSe)3 by Materials Project

Na(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to three Mo and nine Se atoms. All Na–Mo bond lengths are 3.66 Å. There are a spread of Na–Se bond distances ranging from 3.28–3.50 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms. In the second Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms.

Na(MoSe)₃结晶于单斜晶系P2₁/m空间群。该晶体为三维结构。钠（Na）采取12配位几何构型，与3个钼（Mo）原子及9个硒（Se）原子成键。所有Na–Mo键长均为3.66 Å。Na–Se键距的取值范围为3.28~3.50 Å。体系存在3个不等价的钼晶位：在第一个钼晶位中，Mo以变形跷跷板型配位几何与1个Na原子和4个Se原子成键，包含两条2.64 Å的短Mo–Se键与两条2.72 Å的长Mo–Se键。第二个钼晶位的配位环境与第一个完全一致：Mo同样以变形跷跷板型几何结合1个Na与4个Se原子，同样存在两条2.64 Å的短键与两条2.72 Å的长键。第三个钼晶位的配位模式与前两者完全相同，Mo与1个Na、4个Se成键，Mo–Se键长同样为2.64 Å（短）与2.72 Å（长）各两条。此外体系存在3个不等价的硒晶位：在第一个硒晶位中，Se采取7配位几何构型，与3个等价的Na原子及4个Mo原子成键。第二个与第三个硒晶位的配位环境均与第一个完全一致，Se均以7配位几何结合3个等价Na原子与4个Mo原子。