Materials Data on Nd3Ta(ClO2)3 by Materials Project

Nd3Ta(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to six equivalent O and four equivalent Cl atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.66 Å. There are three shorter (3.01 Å) and one longer (3.07 Å) Nd–Cl bond lengths. Ta is bonded in a distorted pentagonal pyramidal geometry to six equivalent O atoms. All Ta–O bond lengths are 2.00 Å. O is bonded to three equivalent Nd and one Ta atom to form a mixture of distorted edge and corner-sharing ONd3Ta tetrahedra. Cl is bonded in a see-saw-like geometry to four equivalent Nd atoms.

Nd₃Ta(O₂Cl)₃结晶于六方晶系P6₃/m空间群。该晶体为三维骨架结构。钕（Nd）以10配位几何构型与六个等价的氧原子及四个等价的氯原子成键，Nd-O键长分布范围为2.41~2.66 Å。Nd-Cl键长存在差异，其中三根键长为3.01 Å（较短），一根键长为3.07 Å（较长）。钽（Ta）以扭曲五角锥配位几何构型与六个等价的氧原子成键，所有Ta-O键长均为2.00 Å。氧原子与三个等价的钕原子及一个钽原子成键，形成兼具扭曲边共享与角共享特征的ONd₃Ta四面体结构单元。氯原子以跷跷板型配位几何构型与四个等价的钕原子成键。