Materials Data on Dy(Mo3Se4)2 by Materials Project

Dy(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.81 Å) and six longer (3.11 Å) Dy–Se bond lengths. Mo+2.17+ 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 2.54–2.75 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Dy3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Dy3+ and four equivalent Mo+2.17+ atoms.

二（三钼四硒）合镝[Dy(Mo₃Se₄)₂]结晶于三方晶系R-3空间群（trigonal R-3 space group），其晶体结构为三维构型。Dy³+以体心立方配位构型与8个Se²-成键，Dy-Se键长分为两组：2个较短键长为2.81埃，6个较长键长为3.11埃。Mo^(+2.17)与5个Se²-成键，形成兼具边共享与角共享特征的MoSe₅四方锥结构单元，Mo-Se键长分布范围为2.54~2.75埃。体系中存在两种不等价的Se²-配位位点：第一种Se²-以配位数为1的配位构型与1个Dy³+及3个等价的Mo^(+2.17)离子成键；第二种Se²-以配位数为5的配位构型与1个Dy³+及4个等价的Mo^(+2.17)离子成键。