Materials Data on Y2Th8O19 by Materials Project

Th8Y2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.30–2.56 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 2.31–2.48 Å. In the third 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 2.32–2.49 Å. In the fourth 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 2.32–2.48 Å. In the fifth 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 2.31–2.48 Å. In the sixth 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 2.32–2.49 Å. In the seventh 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 2.30–2.51 Å. In the eighth 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 2.32–2.53 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.39 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.62 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY2Th2 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY2Th2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form OY2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OY2Th2 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.

Th₈Y₂O₁₉具有α-三氟化铋衍生结构，结晶于三斜晶系P1空间群，为三维结构。存在8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⁻原子键合，Th–O键长分布在2.30–2.56 Å之间；第二个Th⁴⁺位点中，Th⁴⁺以体心立方配位几何与8个O²⁻原子键合，Th–O键长分布在2.31–2.48 Å之间；第三个Th⁴⁺位点中，Th⁴⁺以体心立方配位几何与8个O²⁻原子键合，Th–O键长分布在2.32–2.49 Å之间；第四个Th⁴⁺位点中，Th⁴⁺以体心立方配位几何与8个O²⁻原子键合，Th–O键长分布在2.32–2.48 Å之间；第五个Th⁴⁺位点中，Th⁴⁺以体心立方配位几何与8个O²⁻原子键合，Th–O键长分布在2.31–2.48 Å之间；第六个Th⁴⁺位点中，Th⁴⁺以体心立方配位几何与8个O²⁻原子键合，Th–O键长分布在2.32–2.49 Å之间；第七个Th⁴⁺位点中，Th⁴⁺以体心立方配位几何与8个O²⁻原子键合，Th–O键长分布在2.30–2.51 Å之间；第八个Th⁴⁺位点中，Th⁴⁺以体心立方配位几何与8个O²⁻原子键合，Th–O键长分布在2.32–2.53 Å之间。存在2个不等价的Y³⁺位点：第一个Y³⁺位点中，Y³⁺以扭曲的六方平面配位几何与6个O²⁻原子键合，Y–O键长分布在2.25–2.39 Å之间；第二个Y³⁺位点中，Y³⁺以6配位几何与6个O²⁻原子键合，Y–O键长分布在2.16–2.62 Å之间。存在19个不等价的O²⁻位点：第一个至第七个、第九个、第十四个至第十九个O²⁻位点中，O²⁻均与4个Th⁴⁺原子键合，形成共顶点和共边的OTh₄四面体混合物；第八个O²⁻位点中，O²⁻与2个等价的Th⁴⁺和2个等价的Y³⁺原子键合，形成共顶点和共边的OY₂Th₂四面体混合物；第十个O²⁻位点中，O²⁻与2个等价的Th⁴⁺和2个等价的Y³⁺原子键合，形成共顶点和共边的OY₂Th₂四面体混合物；第十一个O²⁻位点中，O²⁻与4个Y³⁺原子键合，形成共顶点和共边的OY₄四面体混合物；第十二个O²⁻位点中，O²⁻与2个等价的Th⁴⁺和2个等价的Y³⁺原子键合，形成OY₂Th₂四面体，该四面体与12个OTh₄四面体共顶点，并与6个OY₄四面体共边；第十三个O²⁻位点中，O²⁻与2个等价的Th⁴⁺和2个等价的Y³⁺原子键合，形成扭曲的共顶点和共边的OY₂Th₂四面体混合物。