Materials Data on Fe3Mo6PdN2 by Materials Project

Mo6Fe3PdN2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pd, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.67–2.85 Å. The Mo–Pd bond length is 2.83 Å. Both Mo–N bond lengths are 2.10 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pd, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.67–2.94 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) Mo–Pd bond lengths. There are one shorter (2.10 Å) and one longer (2.11 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.64–2.81 Å. The Mo–Pd bond length is 2.82 Å. Both Mo–N bond lengths are 2.10 Å. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.75–2.91 Å. There are one shorter (2.83 Å) and one longer (2.85 Å) Mo–Pd bond lengths. There are one shorter (2.09 Å) and one longer (2.11 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.69–3.10 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) Mo–Pd bond lengths. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the sixth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.71–2.80 Å. The Mo–Pd bond length is 2.85 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Mo–N bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Mo and three Fe atoms to form FeFe3Mo9 cuboctahedra that share corners with four equivalent PdFe3Mo9 cuboctahedra, corners with six FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with four FeFe3Mo9 cuboctahedra, faces with four equivalent PdFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.43 Å. In the second Fe site, Fe is bonded to nine Mo, two equivalent Fe, and one Pd atom to form distorted FeFe2Mo9Pd cuboctahedra that share corners with five equivalent PdFe3Mo9 cuboctahedra, corners with six FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, faces with four FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. The Fe–Pd bond length is 2.59 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to nine Mo, one Fe, and two equivalent Pd atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Fe–Pd bond lengths. Pd is bonded to nine Mo and three Fe atoms to form distorted PdFe3Mo9 cuboctahedra that share corners with two equivalent PdFe3Mo9 cuboctahedra, corners with nine FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, faces with six FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one PdFe3Mo9 cuboctahedra, edges with three FeFe3Mo9 cuboctahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, and faces with four FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–27°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, edges with two equivalent PdFe3Mo9 cuboctahedra, edges with three FeFe3Mo9 cuboctahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, and faces with four FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–27°.

化合物Mo₆Fe₃PdN₂结晶于单斜晶系P2₁空间群（monoclinic P2₁ space group），其结构为三维框架。该结构中存在6个不等价的钼（Mo）位点。在第一个钼位点中，Mo原子以畸变的150°弯曲配位几何与5个Fe原子、1个Pd原子以及2个等价的N原子成键。Mo-Fe键的键长分布范围为2.67~2.85埃（Å），Mo-Pd键长为2.83埃，Mo-N键长均为2.10埃。
在第二个钼位点中，Mo原子以畸变的150°弯曲配位几何与4个Fe原子、2个等价的Pd原子以及2个等价的N原子成键。Mo-Fe键长分布范围为2.67~2.94埃，Mo-Pd键长分别为2.79埃（较短）与2.80埃（较长），Mo-N键长分别为2.10埃（较短）与2.11埃（较长）。
在第三个钼位点中，Mo原子以畸变的150°弯曲配位几何与5个Fe原子、1个Pd原子以及2个N原子成键。Mo-Fe键长分布范围为2.64~2.81埃，Mo-Pd键长为2.82埃，Mo-N键长均为2.10埃。
在第四个钼位点中，Mo原子以畸变的150°弯曲配位几何与4个Fe原子、2个等价的Pd原子以及2个N原子成键。Mo-Fe键长分布范围为2.75~2.91埃，Mo-Pd键长分别为2.83埃（较短）与2.85埃（较长），Mo-N键长分别为2.09埃（较短）与2.11埃（较长）。
在第五个钼位点中，Mo原子以畸变的150°弯曲配位几何与4个Fe原子、2个等价的Pd原子以及2个N原子成键。Mo-Fe键长分布范围为2.69~3.10埃，Mo-Pd键长分别为2.81埃（较短）与2.83埃（较长），Mo-N键长分别为2.09埃（较短）与2.10埃（较长）。
在第六个钼位点中，Mo原子以畸变的150°弯曲配位几何与5个Fe原子、1个Pd原子以及2个N原子成键。Mo-Fe键长分布范围为2.71~2.80埃，Mo-Pd键长为2.85埃，Mo-N键长分别为2.11埃（较短）与2.12埃（较长）。
该结构中存在3个不等价的铁（Fe）位点。在第一个铁位点中，Fe原子与9个Mo原子以及3个Fe原子成键，形成FeFe₃Mo₉立方八面体（cuboctahedra），该立方八面体与4个等价的PdFe₃Mo₉立方八面体共顶点、与6个FeFe₃Mo₉立方八面体共顶点，同时与3个NMo₆八面体（octahedra）共边、与4个FeFe₃Mo₉立方八面体共面、与4个等价的PdFe₃Mo₉立方八面体共面，以及与4个NMo₆八面体共面。Fe-Fe键长分布范围为2.38~2.43埃。
在第二个铁位点中，Fe原子与9个Mo原子、2个等价的Fe原子以及1个Pd原子成键，形成畸变的FeFe₂Mo₉Pd立方八面体，该立方八面体与5个等价的PdFe₃Mo₉立方八面体共顶点、与6个FeFe₃Mo₉立方八面体共顶点，同时与3个NMo₆八面体共边、与2个等价的PdFe₃Mo₉立方八面体共面、与4个FeFe₃Mo₉立方八面体共面，以及与4个NMo₆八面体共面。Fe-Pd键长为2.59埃。
在第三个铁位点中，Fe原子以十二配位几何（12-coordinate geometry）与9个Mo原子、1个Fe原子以及2个等价的Pd原子成键，Fe-Pd键长分别为2.57埃（较短）与2.58埃（较长）。
Pd原子与9个Mo原子以及3个Fe原子成键，形成畸变的PdFe₃Mo₉立方八面体，该立方八面体与2个等价的PdFe₃Mo₉立方八面体共顶点、与9个FeFe₃Mo₉立方八面体共顶点，同时与3个NMo₆八面体共边、与2个等价的PdFe₃Mo₉立方八面体共面、与6个FeFe₃Mo₉立方八面体共面，以及与4个NMo₆八面体共面。
该结构中存在2个不等价的氮（N）位点。在第一个氮位点中，N原子与6个Mo原子成键，形成畸变的NMo₆八面体，该八面体与6个NMo₆八面体共顶点、与1个PdFe₃Mo₉立方八面体共边、与3个FeFe₃Mo₉立方八面体共边，同时与2个等价的PdFe₃Mo₉立方八面体共面、与4个FeFe₃Mo₉立方八面体共面。共顶点八面体的倾斜角范围为23°~27°。
在第二个氮位点中，N原子与6个Mo原子成键，形成畸变的NMo₆八面体，该八面体与6个NMo₆八面体共顶点、与2个等价的PdFe₃Mo₉立方八面体共边、与3个FeFe₃Mo₉立方八面体共边，同时与2个等价的PdFe₃Mo₉立方八面体共面、与4个FeFe₃Mo₉立方八面体共面。共顶点八面体的倾斜角范围为23°~27°。