Materials Data on SrPr12Al12Si18(N2O)18 by Materials Project

SrPr12Al12Si18(N2O)18 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve equivalent N atoms. All Sr–N bond lengths are 2.90 Å. Pr is bonded in a 5-coordinate geometry to four N and three O atoms. There are a spread of Pr–N bond distances ranging from 2.45–2.93 Å. There are two shorter (2.48 Å) and one longer (2.58 Å) Pr–O bond lengths. Al is bonded in a rectangular see-saw-like geometry to three N and one O atom. There is one shorter (1.91 Å) and two longer (1.92 Å) Al–N bond length. The Al–O bond length is 2.19 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.75 Å) and one longer (1.85 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the second Si site, Si is bonded in a rectangular see-saw-like geometry to four N atoms. There is two shorter (1.75 Å) and two longer (1.78 Å) Si–N bond length. There are three inequivalent N sites. In the first N site, N is bonded to one Pr, one Al, and two equivalent Si atoms to form distorted NPrAlSi2 tetrahedra that share corners with two equivalent NPrAlSi2 tetrahedra and corners with two equivalent OPr4 tetrahedra. In the second N site, N is bonded in a 3-coordinate geometry to one Sr, two equivalent Al, and one Si atom. In the third N site, N is bonded in a 5-coordinate geometry to three equivalent Pr and two Si atoms. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Pr atoms to form OPr4 tetrahedra that share corners with four equivalent NPrAlSi2 tetrahedra and corners with four equivalent OPr4 tetrahedra. In the second O site, O is bonded in a 1-coordinate geometry to one Pr, one Al, and one Si atom.

SrPr12Al12Si18(N2O)18以立方晶系I-43m空间群结晶。该结构为三维框架结构。Sr原子以12配位几何与12个等价的N原子成键，所有Sr–N键长均为2.90 Å。Pr原子以5配位几何与4个N原子和3个O原子成键，Pr–N键距分布范围为2.45~2.93 Å；Pr–O键长包含两个较短的2.48 Å与一个较长的2.58 Å。Al原子以矩形跷跷板型配位几何与3个N原子和1个O原子成键，Al–N键长为一个1.91 Å与两个较长的1.92 Å，Al–O键长为2.19 Å。存在两个不等价的Si原子位点：在第一个Si位点中，Si原子与3个N原子和1个O原子成键，形成共角SiN3O四面体，Si–N键长为两个较短的1.75 Å与一个较长的1.85 Å，Si–O键长为1.69 Å。在第二个Si位点中，Si原子以矩形跷跷板型配位几何与4个N原子成键，Si–N键长为两个较短的1.75 Å与两个较长的1.78 Å。存在三个不等价的N原子位点：在第一个N位点中，N原子与1个Pr原子、1个Al原子和两个等价的Si原子成键，形成畸变的NPrAlSi2四面体，该四面体与两个等价的NPrAlSi2四面体以及两个等价的OPr4四面体共角。在第二个N位点中，N原子以3配位几何与1个Sr原子、两个等价的Al原子和1个Si原子成键。在第三个N位点中，N原子以5配位几何与三个等价的Pr原子和两个Si原子成键。存在两个不等价的O原子位点：在第一个O位点中，O原子与四个等价的Pr原子成键，形成OPr4四面体，该四面体与四个等价的NPrAlSi2四面体以及四个等价的OPr4四面体共角。在第二个O位点中，O原子以1配位几何与1个Pr原子、1个Al原子和1个Si原子成键。