Materials Data on Rb3Mo15Se17 by Materials Project

Rb3Mo15Se17 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–4.01 Å. There are three inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the second Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.72 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.07+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.07+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.07+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo+2.07+ atoms.

Rb₃Mo₁₅Se₁₇ 属于六方晶系P6₃/m空间群（space group），其晶体结构为三维骨架结构。体系中存在两个不等价的Rb⁺晶位。在第一个Rb⁺晶位中，Rb⁺以九配位几何构型（9-coordinate geometry）与9个Se²⁻阴离子成键，Rb–Se键的键长（bond distance）分布范围为3.62~3.89 Å。在第二个Rb⁺晶位中，Rb⁺以十一配位几何构型与11个Se²⁻阴离子成键，其Rb–Se键键长分布范围为3.62~4.01 Å。体系中存在三个不等价的Mo⁺₂.₀₇晶位。在第一个Mo⁺₂.₀₇晶位中，Mo⁺₂.₀₇采取类跷跷板配位构型（see-saw-like geometry），与4个Se²⁻阴离子成键，Mo–Se键键长分布范围为2.64~2.72 Å。在第二个Mo⁺₂.₀₇晶位中，Mo⁺₂.₀₇同样采取类跷跷板配位构型，与4个Se²⁻阴离子成键，其Mo–Se键键长分布范围为2.59~2.72 Å。在第三个Mo⁺₂.₀₇晶位中，Mo⁺₂.₀₇与5个Se²⁻阴离子成键，形成兼具边共享（edge-sharing）与角共享（corner-sharing）特征的MoSe₅四方锥（square pyramids）结构单元，Mo–Se键键长分布范围为2.55~2.71 Å。体系中存在四个不等价的Se²⁻晶位。在第一个Se²⁻晶位中，Se²⁻以六配位几何构型分别与2个Rb⁺和4个Mo⁺₂.₀₇成键。在第二个Se²⁻晶位中，Se²⁻以五配位几何构型分别与1个Rb⁺和4个Mo⁺₂.₀₇成键。在第三个Se²⁻晶位中，Se²⁻以七配位几何构型分别与1个Rb⁺和3个等价的Mo⁺₂.₀₇成键。在第四个Se²⁻晶位中，Se²⁻以七配位几何构型分别与3个Rb⁺和4个Mo⁺₂.₀₇成键。