Materials Data on Zr8Sc2O19 by Materials Project

Sc2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.01–2.24 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.37 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.32 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.32 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.28 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the fifth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.24 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.26 Å. In the seventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.33 Å. In the eighth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.30 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr2Sc2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with fourteen OSc4 tetrahedra and edges with five OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr2Sc2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with fourteen OSc4 tetrahedra and edges with five OZr2Sc2 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra.

Sc₂Zr₈O₁₉ 衍生自α-三氟化铋（alpha bismuth trifluoride），采用单斜晶系Pm空间群结晶，整体结构为三维骨架。该晶体存在两种不等价的Sc³+位点：在第一处Sc³+位点中，Sc³+以六配位几何构型与六个O²-原子配位，Sc-O键长分布范围为2.01~2.24 Å；在第二处Sc³+位点中，Sc³+同样以六配位几何构型与六个O²-原子配位，Sc-O键长分布范围为2.05~2.37 Å。该晶体存在八个不等价的Zr⁴+位点：第一处Zr⁴+位点中，Zr⁴+以体心立方配位几何与八个O²-原子配位，Zr-O键长分布范围为2.11~2.32 Å；第二处Zr⁴+位点中，Zr⁴+以体心立方配位几何与八个O²-原子配位，Zr-O键长分布范围为2.16~2.32 Å；第三处Zr⁴+位点中，Zr⁴+以体心立方配位几何与八个O²-原子配位，Zr-O键长分布范围为2.15~2.28 Å；第四处Zr⁴+位点中，Zr⁴+以体心立方配位几何与八个O²-原子配位，Zr-O键长分布范围为2.18~2.27 Å；第五处Zr⁴+位点中，Zr⁴+以体心立方配位几何与八个O²-原子配位，Zr-O键长分布范围为2.18~2.24 Å；第六处Zr⁴+位点中，Zr⁴+以体心立方配位几何与八个O²-原子配位，Zr-O键长分布范围为2.13~2.26 Å；第七处Zr⁴+位点中，Zr⁴+以体心立方配位几何与八个O²-原子配位，Zr-O键长分布范围为2.08~2.33 Å；第八处Zr⁴+位点中，Zr⁴+以体心立方配位几何与八个O²-原子配位，Zr-O键长分布范围为2.14~2.30 Å。该晶体存在十九个不等价的O²-位点：第一处O²-位点中，O²-与四个Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr4四面体；第二处O²-位点中，O²-与四个Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr4四面体；第三处O²-位点中，O²-与四个Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr4四面体；第四处O²-位点中，O²-与四个Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr4四面体；第五处O²-位点中，O²-与两个等价的Sc³+及两个等价的Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr2Sc2四面体；第六处O²-位点中，O²-与两个等价的Sc³+及两个等价的Zr⁴+原子配位，形成畸变的OZr2Sc2四面体，该四面体与14个OSc4四面体共享顶点，同时与5个OZr4四面体共享边；第七处O²-位点中，O²-与四个Sc³+原子配位，形成兼具共顶点与共边特征的OSc4四面体；第八处O²-位点中，O²-与两个等价的Sc³+及两个等价的Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr2Sc2四面体；第九处O²-位点中，O²-与两个等价的Sc³+及两个等价的Zr⁴+原子配位，形成畸变的OZr2Sc2四面体，该四面体与14个OSc4四面体共享顶点，同时与5个OZr2Sc2四面体共享边；第十处O²-位点中，O²-与四个Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr4四面体；第十一处O²-位点中，O²-与四个Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr4四面体；第十二处O²-位点中，O²-与四个Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr4四面体；第十三处O²-位点中，O²-与四个Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr4四面体；第十四处O²-位点中，O²-与四个Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr4四面体；第十五处O²-位点中，O²-与四个Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr4四面体；第十六处O²-位点中，O²-与四个Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr4四面体；第十七处O²-位点中，O²-与四个Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr4四面体；第十八处O²-位点中，O²-与四个Zr⁴+原子配位，形成兼具共顶点与共边特征的OZr4四面体；第十九处O²-位点中，O²-与四个Zr⁴+原子配位，形成畸变的兼具共顶点与共边特征的OZr4四面体。