Materials Data on Al2Si2PbO8 by Materials Project

PbAl2Si2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–3.25 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.17 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, two Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, two Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one Pb2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Pb2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Pb2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Pb2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Pb2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom.

PbAl₂Si₂O₈晶体属于单斜晶系P2₁/c空间群，其结构为三维结构。该晶体包含四个不等价的Al³⁺位点：

第一个Al³⁺位点中，Al³⁺与四个O²⁻原子成键形成AlO₄四面体，每个四面体与四个SiO₄四面体共用顶点，Al–O键长范围为1.74–1.79 Å；
第二个Al³⁺位点中，Al³⁺与四个O²⁻原子成键形成AlO₄四面体，每个四面体与四个SiO₄四面体共用顶点，Al–O键长范围为1.74–1.79 Å；
第三个Al³⁺位点中，Al³⁺与四个O²⁻原子成键形成AlO₄四面体，每个四面体与四个SiO₄四面体共用顶点，Al–O键长范围为1.75–1.78 Å；
第四个Al³⁺位点中，Al³⁺与四个O²⁻原子成键形成AlO₄四面体，每个四面体与四个SiO₄四面体共用顶点，Al–O键长范围为1.75–1.78 Å。

晶体包含两个不等价的Pb²⁺位点：

第一个Pb²⁺位点中，Pb²⁺以九配位几何结构与九个O²⁻原子成键，Pb–O键长范围为2.50–3.25 Å；
第二个Pb²⁺位点中，Pb²⁺以八配位几何结构与八个O²⁻原子成键，Pb–O键长范围为2.54–3.17 Å。

晶体包含四个不等价的Si⁴⁺位点：

第一个Si⁴⁺位点中，Si⁴⁺与四个O²⁻原子成键形成SiO₄四面体，每个四面体与四个AlO₄四面体共用顶点，Si–O键长范围为1.61–1.66 Å；
第二个Si⁴⁺位点中，Si⁴⁺与四个O²⁻原子成键形成SiO₄四面体，每个四面体与四个AlO₄四面体共用顶点，包含三个较短的Si–O键（1.63 Å）和一个较长的Si–O键（1.67 Å）；
第三个Si⁴⁺位点中，Si⁴⁺与四个O²⁻原子成键形成SiO₄四面体，每个四面体与四个AlO₄四面体共用顶点，Si–O键长范围为1.62–1.65 Å；
第四个Si⁴⁺位点中，Si⁴⁺与四个O²⁻原子成键形成SiO₄四面体，每个四面体与四个AlO₄四面体共用顶点，Si–O键长范围为1.62–1.66 Å。

晶体包含十六个不等价的O²⁻位点：

第一个O²⁻位点以扭曲的150度弯曲几何结构与一个Al³⁺、两个Pb²⁺和一个Si⁴⁺原子成键；
第二个O²⁻位点以扭曲的150度弯曲几何结构与一个Al³⁺、两个Pb²⁺和一个Si⁴⁺原子成键；
第三个O²⁻位点以扭曲的三角平面几何结构与一个Al³⁺、一个Pb²⁺和一个Si⁴⁺原子成键；
第四个O²⁻位点以二配位几何结构与一个Al³⁺、一个Pb²⁺和一个Si⁴⁺原子成键；
第五个O²⁻位点以150度弯曲几何结构与一个Al³⁺、一个Pb²⁺和一个Si⁴⁺原子成键；
第六个O²⁻位点以150度弯曲几何结构与一个Al³⁺、一个Pb²⁺和一个Si⁴⁺原子成键；
第七个O²⁻位点以扭曲的150度弯曲几何结构与一个Al³⁺、一个Pb²⁺和一个Si⁴⁺原子成键；
第八个O²⁻位点以150度弯曲几何结构与一个Al³⁺、一个Pb²⁺和一个Si⁴⁺原子成键；
第九个O²⁻位点以扭曲的120度弯曲几何结构与一个Al³⁺、一个Pb²⁺和一个Si⁴⁺原子成键；
第十个O²⁻位点以扭曲的150度弯曲几何结构与一个Al³⁺、一个Pb²⁺和一个Si⁴⁺原子成键；
第十一个O²⁻位点以扭曲的120度弯曲几何结构与一个Al³⁺和一个Si⁴⁺原子成键；
第十二个O²⁻位点以120度弯曲几何结构与一个Al³⁺、一个Pb²⁺和一个Si⁴⁺原子成键；
第十三个O²⁻位点以二配位几何结构与一个Al³⁺、一个Pb²⁺和一个Si⁴⁺原子成键；
第十四个O²⁻位点以二配位几何结构与一个Al³⁺、一个Pb²⁺和一个Si⁴⁺原子成键；
第十五个O²⁻位点以二配位几何结构与一个Al³⁺、一个Pb²⁺和一个Si⁴⁺原子成键；
第十六个O²⁻位点以150度弯曲几何结构与一个Al³⁺、一个Pb²⁺和一个Si⁴⁺原子成键。