Materials Data on Pr3Si3Ni by Materials Project

Pr3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Pr–Si bond distances ranging from 3.14–3.32 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Pr–Si bond distances ranging from 3.07–3.30 Å. In the third Pr3+ site, Pr3+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing PrSi5 trigonal bipyramids. There are four shorter (3.08 Å) and one longer (3.26 Å) Pr–Si bond lengths. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.27 Å) and two longer (2.34 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Pr3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Pr3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.48 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Pr3+, one Ni3+, and two equivalent Si4- atoms.

Pr₃NiSi₃晶体属于正交晶系（orthorhombic）Imm2空间群，其结构为三维结构。存在三种不等价的Pr³⁺位点：第一个Pr³⁺位点中，Pr³⁺与8个Si⁴⁻原子以八配位几何构型成键，Pr–Si键长分布在3.14–3.32 Å之间；第二个Pr³⁺位点中，Pr³⁺与7个Si⁴⁻原子以七配位几何构型成键，Pr–Si键长分布在3.07–3.30 Å之间；第三个Pr³⁺位点中，Pr³⁺与5个Si⁴⁻原子成键，形成扭曲的、顶点与边共享的PrSi₅三角双锥混合结构，包含4个较短（3.08 Å）和1个较长（3.26 Å）的Pr–Si键。Ni³⁺与3个Si⁴⁻原子以三角平面几何构型成键，存在1个较短（2.27 Å）和2个较长（2.34 Å）的Ni–Si键。此外存在三种不等价的Si⁴⁻位点：第一个Si⁴⁻位点与7个Pr³⁺和2个等价Ni³⁺原子以九配位几何构型成键；第二个Si⁴⁻位点与7个Pr³⁺和2个等价Si⁴⁻原子以九配位几何构型成键，Si–Si键长均为2.48 Å；第三个Si⁴⁻位点与6个Pr³⁺、1个Ni³⁺和2个等价Si⁴⁻原子以九配位几何构型成键。