Materials Data on Cs2Th(Si2O5)3 by Materials Project

Cs2Th(Si2O5)3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.76 Å. Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.29–2.35 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms.

Cs₂Th(Si₂O₅)₃ 结晶于正交晶系（orthorhombic）Pca2₁空间群。该结构为三维骨架结构。存在两个不等价的Cs⁺配位位点。在第一个Cs⁺位点中，Cs⁺以九配位几何构型与9个O²⁻原子成键，Cs–O键长分布范围为3.18~3.62 Å。在第二个Cs⁺位点中，Cs⁺以二配位几何构型与9个O²⁻原子成键，Cs–O键长分布范围为3.15~3.76 Å。Th⁴⁺与6个O²⁻原子成键形成ThO₆八面体（octahedra），该八面体与6个SiO₄四面体（tetrahedra）共享顶角。Th–O键长分布范围为2.29~2.35 Å。存在六个不等价的Si⁴⁺配位位点：
在第一个Si⁴⁺位点中，Si⁴⁺与4个O²⁻原子成键形成SiO₄四面体，该四面体与1个ThO₆八面体共享1个顶角，并与3个SiO₄四面体共享顶角，八面体倾斜角为48°，Si–O键长分布范围为1.61~1.65 Å；
在第二个Si⁴⁺位点中，Si⁴⁺与4个O²⁻原子成键形成SiO₄四面体，该四面体与1个ThO₆八面体共享1个顶角，并与3个SiO₄四面体共享顶角，八面体倾斜角为48°，Si–O键长分布范围为1.61~1.65 Å；
在第三个Si⁴⁺位点中，Si⁴⁺与4个O²⁻原子成键形成SiO₄四面体，该四面体与1个ThO₆八面体共享1个顶角，并与3个SiO₄四面体共享顶角，八面体倾斜角为21°，Si–O键长分布范围为1.61~1.66 Å；
在第四个Si⁴⁺位点中，Si⁴⁺与4个O²⁻原子成键形成SiO₄四面体，该四面体与1个ThO₆八面体共享1个顶角，并与3个SiO₄四面体共享顶角，八面体倾斜角为49°，Si–O键长分布范围为1.61~1.65 Å；
在第五个Si⁴⁺位点中，Si⁴⁺与4个O²⁻原子成键形成SiO₄四面体，该四面体与1个ThO₆八面体共享1个顶角，并与3个SiO₄四面体共享顶角，八面体倾斜角为36°，Si–O键长分布范围为1.60~1.65 Å；
在第六个Si⁴⁺位点中，Si⁴⁺与4个O²⁻原子成键形成SiO₄四面体，该四面体与1个ThO₆八面体共享1个顶角，并与3个SiO₄四面体共享顶角，八面体倾斜角为27°，Si–O键长分布范围为1.60~1.66 Å。
存在十五个不等价的O²⁻配位位点：
在第一个O²⁻位点中，O²⁻以单配位几何构型与2个Cs⁺、1个Th⁴⁺及1个Si⁴⁺原子成键；
在第二个O²⁻位点中，O²⁻以150°弯曲几何构型与1个Cs⁺及2个Si⁴⁺原子成键；
在第三个O²⁻位点中，O²⁻以150°弯曲几何构型与2个Si⁴⁺原子成键；
在第四个O²⁻位点中，O²⁻以畸变150°弯曲几何构型与1个Cs⁺及2个Si⁴⁺原子成键；
在第五个O²⁻位点中，O²⁻以单配位几何构型与2个Cs⁺、1个Th⁴⁺及1个Si⁴⁺原子成键；
在第六个O²⁻位点中，O²⁻以150°弯曲几何构型与1个Cs⁺及2个Si⁴⁺原子成键；
在第七个O²⁻位点中，O²⁻以畸变150°弯曲几何构型与1个Cs⁺、1个Th⁴⁺及1个Si⁴⁺原子成键；
在第八个O²⁻位点中，O²⁻以150°弯曲几何构型与1个Cs⁺及2个Si⁴⁺原子成键；
在第九个O²⁻位点中，O²⁻以双配位几何构型与2个Cs⁺及2个Si⁴⁺原子成键；
在第十个O²⁻位点中，O²⁻以单配位几何构型与2个Cs⁺、1个Th⁴⁺及1个Si⁴⁺原子成键；
在第十一个O²⁻位点中，O²⁻以畸变150°弯曲几何构型与1个Cs⁺、1个Th⁴⁺及1个Si⁴⁺原子成键；
在第十二个O²⁻位点中，O²⁻以畸变150°弯曲几何构型与2个Cs⁺及2个Si⁴⁺原子成键；
在第十三个O²⁻位点中，O²⁻以畸变150°弯曲几何构型与1个Cs⁺、1个Th⁴⁺及1个Si⁴⁺原子成键；
在第十四个O²⁻位点中，O²⁻以150°弯曲几何构型与2个Si⁴⁺原子成键；
在第十五个O²⁻位点中，O²⁻以150°弯曲几何构型与1个Cs⁺及2个Si⁴⁺原子成键。