Materials Data on Cu3Pd2 by Materials Project

Pd2Cu3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to nine Cu atoms. There are eight shorter (2.62 Å) and one longer (2.89 Å) Pd–Cu bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight Cu atoms. All Pd–Cu bond lengths are 2.59 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent Cu atoms. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight Pd atoms. In the third Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Pd and eight equivalent Cu atoms.

Pd₂Cu₃结晶于四方晶系（tetragonal）的P4/mmm空间群。该晶体结构为三维网状结构，存在两个不等价的钯（Pd）位点。在第一个钯位点中，钯原子以畸变体心立方配位环境与九个铜（Cu）原子成键，对应8条较短的Pd–Cu键（键长2.62 Å）与1条较长的Pd–Cu键（键长2.89 Å）。在第二个钯位点中，钯原子以体心立方配位环境与八个铜原子成键，所有Pd–Cu键的键长均为2.59 Å。体系中存在四个不等价的铜位点：在第一个铜位点中，铜原子以八配位配位环境与四个等价的钯原子及四个等价的铜原子成键，所有Cu–Cu键的键长均为2.50 Å；在第二个铜位点中，铜原子以体心立方配位环境与八个钯原子成键；在第三个铜位点中，铜原子以体心立方配位环境与八个等价的钯原子成键；在第四个铜位点中，铜原子以十配位配位环境与两个等价的钯原子及八个等价的铜原子成键。