Materials Data on U7(Pd3S4)8 by Materials Project

U7(Pd3S4)8 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a body-centered cubic geometry to eight equivalent S atoms. All U–S bond lengths are 2.90 Å. In the second U site, U is bonded in a body-centered cubic geometry to eight S atoms. There are two shorter (2.76 Å) and six longer (2.90 Å) U–S bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a rectangular see-saw-like geometry to four S atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Pd–S bond lengths. In the second Pd site, Pd is bonded in a rectangular see-saw-like geometry to four equivalent S atoms. All Pd–S bond lengths are 2.37 Å. There are two inequivalent S sites. In the first S site, S is bonded to two U and three Pd atoms to form SU2Pd3 trigonal bipyramids that share corners with nine equivalent SU2Pd3 trigonal bipyramids, corners with two equivalent SUPd3 trigonal pyramids, edges with five equivalent SU2Pd3 trigonal bipyramids, and an edgeedge with one SUPd3 trigonal pyramid. In the second S site, S is bonded to one U and three equivalent Pd atoms to form SUPd3 trigonal pyramids that share corners with six equivalent SU2Pd3 trigonal bipyramids, corners with four equivalent SUPd3 trigonal pyramids, and edges with three equivalent SU2Pd3 trigonal bipyramids.

U₇(Pd₃S₄)₈ 晶体隶属于立方晶系Im-3空间群（space group），其结构为三维网状架构。体系中存在两个不等价的铀（U）位点：在首个U位点中，U以体心立方配位几何（body-centered cubic geometry）与8个等价的硫（S）原子成键，所有U–S键长均为2.90 埃；在第二个U位点中，U同样以体心立方配位几何（body-centered cubic geometry）与8个S原子成键，其中包含2条键长为2.76 埃的较短U–S键与6条键长为2.90 埃的较长U–S键。
体系中存在两个不等价的钯（Pd）位点：在首个Pd位点中，Pd以矩形跷跷板型配位几何（rectangular see-saw-like geometry）与4个S原子成键，包含2条键长为2.36 埃的较短Pd–S键与2条键长为2.37 埃的较长Pd–S键；在第二个Pd位点中，Pd以矩形跷跷板型配位几何（rectangular see-saw-like geometry）与4个等价的S原子成键，所有Pd–S键长均为2.37 埃。
体系中存在两个不等价的硫（S）位点：在首个S位点中，S与2个U原子和3个Pd原子成键，形成SU₂Pd₃三角双锥（trigonal bipyramids）；该三角双锥可与9个等价的SU₂Pd₃三角双锥共享顶角、与2个等价的SUPd₃三角锥（trigonal pyramids）共享顶角、与5个等价的SU₂Pd₃三角双锥共享棱边，且与1个SUPd₃三角锥共享一条棱边。
在第二个S位点中，S与1个U原子和3个等价的Pd原子成键，形成SUPd₃三角锥（trigonal pyramids）；该三角锥可与6个等价的SU₂Pd₃三角双锥共享顶角、与4个等价的SUPd₃三角锥共享顶角，且与3个等价的SU₂Pd₃三角双锥共享棱边。