Materials Data on LiSc(GeO3)2 by Materials Project

LiScGe2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six GeO4 tetrahedra, edges with three equivalent ScO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.62 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six GeO4 tetrahedra, edges with two equivalent ScO6 octahedra, and edges with three equivalent LiO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.00–2.25 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent ScO6 octahedra, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–62°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent ScO6 octahedra, corners with four equivalent LiO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–74°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Sc3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Sc3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Sc3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sc3+, and one Ge4+ atom.

LiScGe₂O₆ 结晶于单斜晶系（monoclinic）空间群P2₁/c。该晶体结构为三维网状结构。Li⁺与六个O²⁻配位形成畸变LiO₆八面体，该八面体共顶点连接六个GeO₄四面体，共边连接三个等价的ScO₆八面体，且与一个GeO₄四面体形成边共享相互作用。Li—O键长分布范围为2.07~2.62 Å。Sc³+与六个O²⁻配位形成ScO₆八面体，该八面体共顶点连接六个GeO₄四面体，共边连接两个等价的ScO₆八面体，以及三个等价的LiO₆八面体。Sc—O键长分布范围为2.00~2.25 Å。体系中存在两个不等价的Ge⁴+配位位点。在第一个Ge⁴+位点中，Ge⁴+与四个O²⁻配位形成GeO₄四面体，该四面体共顶点连接两个等价的LiO₆八面体、三个等价的ScO₆八面体以及两个等价的GeO₄四面体，且与一个LiO₆八面体形成边共享相互作用。共顶点八面体的倾斜角分布范围为31°~62°。Ge—O键长分布范围为1.73~1.79 Å。在第二个Ge⁴+位点中，Ge⁴+与四个O²⁻配位形成GeO₄四面体，该四面体共顶点连接三个等价的ScO₆八面体、四个等价的LiO₆八面体以及两个等价的GeO₄四面体。共顶点八面体的倾斜角分布范围为49°~74°。Ge—O键长分布范围为1.74~1.80 Å。体系中存在六个不等价的O²⁻配位位点。在第一个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何结合一个Li⁺、两个等价的Sc³+以及一个Ge⁴+原子。在第二个O²⁻位点中，O²⁻以畸变三角平面配位几何结合一个Li⁺以及两个等价的Ge⁴+原子。在第三个O²⁻位点中，O²⁻以T形配位几何结合一个Li⁺、一个Sc³+以及一个Ge⁴+原子。在第四个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何结合一个Li⁺、两个等价的Sc³+以及一个Ge⁴+原子。在第五个O²⁻位点中，O²⁻以三配位几何结合一个Li⁺以及两个等价的Ge⁴+原子。在第六个O²⁻位点中，O²⁻以畸变三角平面配位几何结合一个Li⁺、一个Sc³+以及一个Ge⁴+原子。