Materials Data on PrY by Materials Project

YPr is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded to nine Pr and three equivalent Y atoms to form PrPr9Y3 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with twelve YPr3Y9 cuboctahedra, edges with six equivalent YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with eight YPr3Y9 cuboctahedra, and faces with twelve PrPr9Y3 cuboctahedra. There are six shorter (3.67 Å) and three longer (3.72 Å) Pr–Pr bond lengths. All Pr–Y bond lengths are 3.60 Å. In the second Pr site, Pr is bonded to six equivalent Pr and six Y atoms to form PrPr6Y6 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr6Y6 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with twelve YPr3Y9 cuboctahedra, faces with seven PrPr6Y6 cuboctahedra, and faces with thirteen YPr3Y9 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. There are three shorter (3.62 Å) and three longer (3.64 Å) Pr–Y bond lengths. In the third Pr site, Pr is bonded to nine Pr and three equivalent Y atoms to form PrPr9Y3 cuboctahedra that share corners with three equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr6Y6 cuboctahedra, edges with nine YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. All Pr–Y bond lengths are 3.62 Å. In the fourth Pr site, Pr is bonded to six equivalent Pr and six Y atoms to form PrPr6Y6 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr9Y3 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with twelve YPr6Y6 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with thirteen YPr3Y9 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. There are three shorter (3.62 Å) and three longer (3.64 Å) Pr–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Pr and nine Y atoms to form YPr3Y9 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with fifteen YPr6Y6 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with twelve YPr3Y9 cuboctahedra. There are three shorter (3.57 Å) and six longer (3.67 Å) Y–Y bond lengths. In the second Y site, Y is bonded to six Pr and six equivalent Y atoms to form YPr6Y6 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with nine YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Y–Y bond lengths are 3.67 Å. In the third Y site, Y is bonded to three equivalent Pr and nine Y atoms to form YPr3Y9 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with nine PrPr6Y6 cuboctahedra, edges with nine PrPr9Y3 cuboctahedra, edges with twelve YPr3Y9 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with twelve YPr3Y9 cuboctahedra. All Y–Y bond lengths are 3.67 Å. In the fourth Y site, Y is bonded to six Pr and six equivalent Y atoms to form YPr6Y6 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with nine YPr6Y6 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Y–Pr bond lengths are 3.62 Å. All Y–Y bond lengths are 3.67 Å.

YPr为β相衍生的晶体材料，结晶于三方晶系R3m空间群（space group），其晶体结构为三维框架结构。存在四个不等价的镨（Pr）原子位点。
在第一个镨位点中，镨原子与9个镨原子及3个等价的钇（Y）原子成键，形成PrPr9Y3立方八面体（cuboctahedra）；该立方八面体分别与6个等价的PrPr9Y3立方八面体共享顶点、与12个YPr3Y9立方八面体共享顶点，与6个等价的YPr3Y9立方八面体共享棱边、与12个等价的PrPr9Y3立方八面体共享棱边，与8个YPr3Y9立方八面体共享面、与12个PrPr9Y3立方八面体共享面。该位点存在6条较短的Pr-Pr键（键长3.67 Å）与3条较长的Pr-Pr键（键长3.72 Å）；所有Pr-Y键的键长均为3.60 Å。
在第二个镨位点中，镨原子与6个等价的镨原子及6个钇原子成键，形成PrPr6Y6立方八面体；该立方八面体分别与6个等价的YPr3Y9立方八面体共享顶点、与12个等价的PrPr6Y6立方八面体共享顶点，与6个等价的PrPr6Y6立方八面体共享棱边、与12个等价的YPr3Y9立方八面体共享棱边，与7个PrPr6Y6立方八面体共享面、与13个YPr3Y9立方八面体共享面。该位点所有Pr-Pr键的键长均为3.67 Å；存在3条较短的Pr-Y键（键长3.62 Å）与3条较长的Pr-Y键（键长3.64 Å）。
在第三个镨位点中，镨原子与9个镨原子及3个等价的钇原子成键，形成PrPr9Y3立方八面体；该立方八面体分别与3个等价的YPr3Y9立方八面体共享顶点、与12个PrPr6Y6立方八面体共享顶点，与9个等价的YPr3Y9立方八面体共享棱边、与12个等价的PrPr9Y3立方八面体共享棱边，与6个等价的YPr6Y6立方八面体共享面、与13个PrPr9Y3立方八面体共享面。该位点所有Pr-Pr键的键长均为3.67 Å；所有Pr-Y键的键长均为3.62 Å。
在第四个镨位点中，镨原子与6个等价的镨原子及6个钇原子成键，形成PrPr6Y6立方八面体；该立方八面体分别与6个等价的YPr3Y9立方八面体共享顶点、与12个等价的PrPr9Y3立方八面体共享顶点，与6个等价的PrPr6Y6立方八面体共享棱边、与12个等价的YPr6Y6立方八面体共享棱边，与7个PrPr9Y3立方八面体共享面、与13个YPr3Y9立方八面体共享面。该位点所有Pr-Pr键的键长均为3.67 Å；存在3条较短的Pr-Y键（键长3.62 Å）与3条较长的Pr-Y键（键长3.64 Å）。
存在四个不等价的钇原子位点。
在第一个钇位点中，钇原子与3个等价的镨原子及9个钇原子成键，形成YPr3Y9立方八面体；该立方八面体分别与6个等价的PrPr9Y3立方八面体共享顶点、与9个等价的YPr3Y9立方八面体共享顶点，与6个等价的PrPr6Y6立方八面体共享棱边、与15个等价的YPr6Y6立方八面体共享棱边，与7个PrPr9Y3立方八面体共享面、与12个YPr3Y9立方八面体共享面。该位点存在3条较短的Y-Y键（键长3.57 Å）与6条较长的Y-Y键（键长3.67 Å）。
在第二个钇位点中，钇原子与6个镨原子及6个等价的钇原子成键，形成YPr6Y6立方八面体；该立方八面体分别与6个等价的PrPr9Y3立方八面体共享顶点、与9个等价的YPr3Y9立方八面体共享顶点，与9个等价的YPr3Y9立方八面体共享棱边、与12个等价的PrPr9Y3立方八面体共享棱边，与6个等价的YPr6Y6立方八面体共享面、与13个PrPr9Y3立方八面体共享面。该位点所有Y-Y键的键长均为3.67 Å。
在第三个钇位点中，钇原子与3个等价的镨原子及9个钇原子成键，形成YPr3Y9立方八面体；该立方八面体分别与6个等价的YPr3Y9立方八面体共享顶点、与9个PrPr6Y6立方八面体共享顶点，与9个等价的PrPr9Y3立方八面体共享棱边、与12个等价的YPr3Y9立方八面体共享棱边，与7个PrPr9Y3立方八面体共享面、与12个YPr3Y9立方八面体共享面。该位点所有Y-Y键的键长均为3.67 Å。
在第四个钇位点中，钇原子与6个镨原子及6个等价的钇原子成键，形成YPr6Y6立方八面体；该立方八面体分别与6个等价的PrPr9Y3立方八面体共享顶点、与9个等价的YPr3Y9立方八面体共享顶点，与9个等价的YPr6Y6立方八面体共享棱边、与12个等价的PrPr9Y3立方八面体共享棱边，与6个等价的YPr6Y6立方八面体共享面、与13个PrPr9Y3立方八面体共享面。该位点所有Y-Pr键的键长均为3.62 Å，所有Y-Y键的键长均为3.67 Å。