Materials Data on KPr6OsI10 by Materials Project

KPr6OsI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five I atoms. There are a spread of K–I bond distances ranging from 3.66–4.15 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Os bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the second Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Pr–Os bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.61 Å. In the third Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Pr–Os bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.50 Å. In the fourth Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. The Pr–Os bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.49 Å. Os is bonded in an octahedral geometry to six Pr atoms. There are six inequivalent I sites. In the first I site, I is bonded in a see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the third I site, I is bonded in a 3-coordinate geometry to one K and three Pr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one K and three Pr atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to one K and two Pr atoms.

KPr6OsI10结晶于正交晶系Pnma空间群，其结构为三维框架。钾（K）采取五配位几何构型，与五个碘（I）原子成键，K–I键长分布范围为3.66~4.15 Å。存在四个不等价的镨（Pr）位点：在第一个Pr位点中，Pr与1个锇（Os）原子和5个I原子配位，形成兼具畸变边共享与角共享特征的PrOsI5八面体，角共享八面体的倾斜角范围为1°~48°，Pr–Os键长为2.84 Å，Pr–I键长分布范围为3.21~3.51 Å。在第二个Pr位点中，Pr与1个Os原子和5个I原子配位，形成兼具畸变边共享与角共享特征的PrOsI5八面体，角共享八面体的倾斜角范围为1°~49°，Pr–Os键长为2.80 Å，Pr–I键长分布范围为3.23~3.61 Å。在第三个Pr位点中，Pr与1个Os原子和5个I原子配位，形成兼具畸变边共享与角共享特征的PrOsI5八面体，角共享八面体的倾斜角范围为1°~49°，Pr–Os键长为2.84 Å，Pr–I键长分布范围为3.22~3.50 Å。在第四个Pr位点中，Pr与1个Os原子和5个I原子配位，形成兼具畸变边共享与角共享特征的PrOsI5八面体，角共享八面体的倾斜角范围为1°~45°，Pr–Os键长为2.82 Å，Pr–I键长分布范围为3.24~3.49 Å。Os采取八配位几何构型，与6个Pr原子成键。存在六个不等价的碘（I）位点：在第一个I位点中，I以类跷跷板构型与4个Pr原子配位；在第二个I位点中，I以三配位构型与3个Pr原子配位；在第三个I位点中，I以三配位构型与1个K原子和3个Pr原子配位；在第四个I位点中，I以畸变矩形类跷跷板构型与1个K原子和3个Pr原子配位；在第五个I位点中，I以三配位构型与3个Pr原子配位；在第六个I位点中，I以畸变T型构型与1个K原子和2个Pr原子配位。