Materials Data on Y2Th8O19 by Materials Project

Th8Y2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.46 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.42 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.39 Å) and six longer (2.40 Å) Th–O bond lengths. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.39 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.48 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form OY2Th2 tetrahedra that share corners with twelve OY2Th2 tetrahedra and edges with six OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OY2Th2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form OY2Th2 tetrahedra that share corners with fourteen OTh4 tetrahedra and edges with five OY2Th2 tetrahedra. In the eighth O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

Th₈Y₂O₁₉为α-三氟化铋衍生晶体，结晶于四方晶系P-4m2空间群。该晶体为三维结构。体系中存在四个不等价的Th⁴+位点。在第一个Th⁴+位点中，Th⁴+以体心立方配位几何与8个O²⁻原子成键，Th-O键的键长分布范围为2.35~2.46 Å。在第二个Th⁴+位点中，Th⁴+以体心立方配位几何与8个O²⁻原子成键，Th-O键的键长分布范围为2.39~2.42 Å。在第三个Th⁴+位点中，Th⁴+以体心立方配位几何与8个O²⁻原子成键，其中包含2条较短的Th-O键（键长2.39 Å）与6条较长的Th-O键（键长2.40 Å）。在第四个Th⁴+位点中，Th⁴+以体心立方配位几何与8个O²⁻原子成键，所有Th-O键的键长均为2.39 Å。Y³+以六配位几何与6个O²⁻原子成键，Y-O键的键长分布范围为2.23~2.48 Å。体系中存在10个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻与4个Th⁴+原子成键，形成兼具边共享与角共享的OTh₄四面体结构。在第二个O²⁻位点中，O²⁻与4个Th⁴+原子成键，形成兼具边共享与角共享的OTh₄四面体结构。在第三个O²⁻位点中，O²⁻与4个Th⁴+原子成键，形成兼具边共享与角共享的OTh₄四面体结构。在第四个O²⁻位点中，O²⁻与4个等价的Th⁴+原子成键，形成兼具边共享与角共享的OTh₄四面体结构。在第五个O²⁻位点中，O²⁻与2个等价的Th⁴+原子和2个等价的Y³+原子成键，形成OY₂Th₂四面体结构；该四面体通过角共享与12个OY₂Th₂四面体相连，并通过边共享与6个OTh₄四面体相连。在第六个O²⁻位点中，O²⁻与4个Th⁴+原子成键，形成OTh₄四面体结构；该四面体通过角共享与16个OTh₄四面体相连，并通过边共享与6个OY₂Th₂四面体相连。在第七个O²⁻位点中，O²⁻与2个等价的Th⁴+原子和2个等价的Y³+原子成键，形成OY₂Th₂四面体结构；该四面体通过角共享与14个OTh₄四面体相连，并通过边共享与5个OY₂Th₂四面体相连。在第八个O²⁻位点中，O²⁻与4个等价的Y³+原子成键，形成兼具边共享与角共享的OY₄四面体结构。在第九个O²⁻位点中，O²⁻与4个Th⁴+原子成键，形成兼具边共享与角共享的OTh₄四面体结构。在第十个O²⁻位点中，O²⁻与4个Th⁴+原子成键，形成兼具边共享与角共享的OTh₄四面体结构。