Materials Data on Li4Ge5O12 by Materials Project

Li4Ge5O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with six GeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with three GeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two GeO6 octahedra, corners with four GeO4 tetrahedra, edges with three LiO6 octahedra, and edges with three equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three GeO6 octahedra, corners with two GeO4 tetrahedra, edges with four LiO6 octahedra, and edges with four GeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three GeO6 octahedra, edges with three LiO6 octahedra, and edges with six GeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three LiO6 octahedra, a cornercorner with one GeO4 tetrahedra, edges with four GeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ge–O bond distances ranging from 1.86–2.01 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra, corners with six LiO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three LiO6 octahedra, a cornercorner with one GeO4 tetrahedra, edges with three GeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ge–O bond distances ranging from 1.88–2.02 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra, corners with six LiO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fifth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two LiO6 octahedra, corners with two GeO4 tetrahedra, edges with three GeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ge–O bond distances ranging from 1.85–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Ge4+ atoms to form a mixture of corner and edge-sharing OLi3Ge2 square pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and two Ge4+ atoms to form a mixture of corner and edge-sharing OLi3Ge2 square pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Ge4+ atoms to form a mixture of corner and edge-sharing OLi2Ge3 square pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to two Li1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Ge4+ atoms to form OLi2Ge3 square pyramids that share corners with three OLi3Ge2 square pyramids and edges with five OLi2Ge3 square pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Ge4+ atoms.

Li₄Ge₅O₁₂ 结晶于三斜晶系（triclinic）P-1空间群（space group），其结构为三维骨架结构。该体系存在4个不等价的Li⁺配位位点。
在第1个Li⁺位点中，Li⁺与6个O²⁻原子配位，形成LiO₆八面体（LiO6 octahedra）。该八面体通过顶点与2个LiO₆八面体、6个GeO₄四面体（GeO4 tetrahedra）共享配位顶点，同时通过棱边与2个等价LiO₆八面体、3个GeO₆八面体（GeO6 octahedra）相连。共顶点八面体的倾斜角范围为13°~14°，Li-O键长分布区间为2.06~2.37 Å。
在第2个Li⁺位点中，Li⁺与6个O²⁻原子配位形成LiO₆八面体，该八面体通过顶点与2个GeO₆八面体、4个GeO₄四面体共享配位顶点，通过棱边与3个LiO₆八面体、3个等价GeO₆八面体相连。共顶点八面体倾斜角范围为13°~15°，Li-O键长分布区间为2.02~2.26 Å。
在第3个Li⁺位点中，Li⁺与6个O²⁻原子配位形成LiO₆八面体，该八面体通过顶点与1个LiO₆八面体、3个GeO₆八面体、2个GeO₄四面体共享配位顶点，通过棱边与4个LiO₆八面体、4个GeO₆八面体相连。共顶点八面体倾斜角范围为9°~13°，Li-O键长分布区间为2.03~2.30 Å。
在第4个Li⁺位点中，Li⁺与6个O²⁻原子配位形成LiO₆八面体，该八面体通过顶点与1个LiO₆八面体、3个GeO₆八面体共享配位顶点，通过棱边与3个LiO₆八面体、6个GeO₆八面体相连。共顶点八面体倾斜角范围为8°~14°，Li-O键长分布区间为2.08~2.26 Å。
该体系存在5个不等价的Ge⁴⁺配位位点。在第1个Ge⁴⁺位点中，Ge⁴⁺与6个O²⁻原子配位形成GeO₆八面体，该八面体通过顶点与3个LiO₆八面体、1个GeO₄四面体共享配位顶点，通过棱边与4个GeO₆八面体、5个LiO₆八面体相连。共顶点八面体倾斜角范围为8°~15°，Ge-O键长分布区间为1.86~2.01 Å。
在第2个Ge⁴⁺位点中，Ge⁴⁺与4个O²⁻原子配位形成GeO₄四面体，该四面体通过顶点与2个GeO₆八面体、6个LiO₆八面体、2个等价GeO₄四面体共享配位顶点。共顶点多面体倾斜角范围为54°~66°，Ge-O键长分布区间为1.76~1.81 Å。
在第3个Ge⁴⁺位点中，Ge⁴⁺与6个O²⁻原子配位形成GeO₆八面体，该八面体通过顶点与3个LiO₆八面体、1个GeO₄四面体共享配位顶点，通过棱边与3个GeO₆八面体、6个LiO₆八面体相连。共顶点八面体倾斜角范围为11°~13°，Ge-O键长分布区间为1.88~2.02 Å。
在第4个Ge⁴⁺位点中，Ge⁴⁺与4个O²⁻原子配位形成GeO₄四面体，该四面体通过顶点与2个GeO₆八面体、6个LiO₆八面体、2个等价GeO₄四面体共享配位顶点。共顶点多面体倾斜角范围为55°~64°，Ge-O键长分布区间为1.75~1.81 Å。
在第5个Ge⁴⁺位点中，Ge⁴⁺与6个O²⁻原子配位形成GeO₆八面体，该八面体通过顶点与2个LiO₆八面体、2个GeO₄四面体共享配位顶点，通过棱边与3个GeO₆八面体、5个LiO₆八面体相连。共顶点八面体倾斜角为11°，Ge-O键长分布区间为1.85~2.04 Å。
该体系存在12个不等价的O²⁻配位位点。在第1个O²⁻位点中，O²⁻以三角平面配位构型（trigonal planar geometry）与1个Li⁺、2个Ge⁴⁺原子相连。在第2个O²⁻位点中，O²⁻与3个Li⁺、2个等价Ge⁴⁺原子配位，形成兼具顶点共享与棱边共享的OLi₃Ge₂四方锥（square pyramids）结构。在第3个O²⁻位点中，O²⁻以畸变矩形跷跷板构型（distorted rectangular see-saw-like geometry）与2个Li⁺、2个Ge⁴⁺原子相连。在第4个O²⁻位点中，O²⁻与3个Li⁺、2个Ge⁴⁺原子配位，形成兼具顶点共享与棱边共享的OLi₃Ge₂四方锥结构。在第5个O²⁻位点中，O²⁻与2个Li⁺、3个Ge⁴⁺原子配位，形成兼具顶点共享与棱边共享的OLi₂Ge₃四方锥结构。在第6个O²⁻位点中，O²⁻以畸变矩形跷跷板构型与2个Li⁺、2个Ge⁴⁺原子相连。在第7个O²⁻位点中，O²⁻以跷跷板构型（see-saw-like geometry）与2个Li⁺、2个Ge⁴⁺原子相连。在第8个O²⁻位点中，O²⁻与2个等价Li⁺、3个Ge⁴⁺原子配位，形成OLi₂Ge₃四方锥结构，该四方锥通过顶点与3个OLi₃Ge₂四方锥共享，通过棱边与5个OLi₂Ge₃四方锥相连。在第9个O²⁻位点中，O²⁻以矩形跷跷板构型与2个Li⁺、2个Ge⁴⁺原子相连。在第10个O²⁻位点中，O²⁻以三角平面配位构型与1个Li⁺、2个Ge⁴⁺原子相连。在第11个O²⁻位点中，O²⁻以畸变矩形跷跷板构型与2个等价Li⁺、2个Ge⁴⁺原子相连。在第12个O²⁻位点中，O²⁻以畸变矩形跷跷板构型与2个等价Li⁺、2个Ge⁴⁺原子相连。

搜集汇总

背景与挑战

背景概述

该数据集提供了Li4Ge5O12材料的详细晶体结构信息，包括其结晶于三斜晶系P-1空间群的三维结构。它描述了四个不等价的Li1+位点和五个不等价的Ge4+位点，以及它们与O2-形成的复杂键合网络（如LiO6八面体、GeO4四面体和GeO6八面体），并给出了键合距离和几何参数，适用于材料科学和固态化学领域的原子级分析。