Materials Data on LiGa5O8 by Materials Project

LiGa5O8 is Spinel-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. There are four shorter (2.07 Å) and two longer (2.12 Å) Li–O bond lengths. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GaO6 octahedra. There are four shorter (2.00 Å) and two longer (2.02 Å) Ga–O bond lengths. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.09 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.09 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms.

LiGa₅O₈ 具有类尖晶石（spinel-like）结构，结晶于正交晶系（orthorhombic）的C222₁空间群，其晶体结构为三维骨架。体系中存在两类不等价的Li1+（一价锂离子）占位位点：
在第一类Li1+占位位点中，Li1+与六个O2-（二价氧离子）成键，形成LiO₆八面体；该八面体与六个GaO₄四面体共享顶点，同时与六个GaO₆八面体共享棱边，Li-O键长分布范围为2.07~2.12 Å。
在第二类Li1+占位位点中，Li1+同样与六个O2-成键形成LiO₆八面体，该八面体与六个GaO₄四面体共享顶点、与六个GaO₆八面体共享棱边；该位点包含四个键长为2.07 Å的较短Li-O键，以及两个键长为2.12 Å的较长Li-O键。

体系中存在六类不等价的Ga3+（三价镓离子）占位位点：
1. 第一类Ga3+占位位点中，Ga3+与四个O2-成键形成GaO₄四面体，该四面体与三个LiO₆八面体及九个GaO₆八面体共享顶点；共享顶点的八面体倾斜角分布在55°~58°之间，Ga-O键长分布范围为1.88~1.93 Å。
2. 第二类Ga3+占位位点中，Ga3+与六个O2-成键形成GaO₆八面体，该八面体与六个GaO₄四面体共享顶点、与两个LiO₆八面体共享棱边，并与四个GaO₆八面体共享棱边；该位点包含四个键长为2.00 Å的较短Ga-O键，以及两个键长为2.02 Å的较长Ga-O键。
3. 第三类Ga3+占位位点中，Ga3+与六个O2-成键形成GaO₆八面体，该八面体与六个GaO₄四面体共享顶点、与两个等价的LiO₆八面体共享棱边，并与四个GaO₆八面体共享棱边；Ga-O键长分布范围为1.97~2.09 Å。
4. 第四类Ga3+占位位点的结构参数与第三类完全一致，Ga-O键长同样分布于1.97~2.09 Å范围内。
5. 第五类Ga3+占位位点的结构参数与第一类完全一致，Ga-O键长分布范围为1.88~1.93 Å，共享顶点的八面体倾斜角为55°~58°。
6. 第六类Ga3+占位位点的结构参数与第三、第四类完全一致，Ga-O键长分布范围为1.97~2.09 Å。

体系中存在八类不等价的O2-（二价氧离子）占位位点：
1. 第一类O2-占位位点中，O2-以矩形跷跷板状配位几何与一个Li1+及三个Ga3+成键。
2. 第二类O2-占位位点的配位几何与第一类完全一致。
3. 第三类O2-占位位点中，O2-以矩形跷跷板状配位几何与四个Ga3+成键。
4. 第四类O2-占位位点的配位几何与第一、第二类一致。
5. 第五类O2-占位位点的配位几何与第一、第二类一致。
6. 第六类O2-占位位点的配位几何与第一、第二类一致。
7. 第七类O2-占位位点中，O2-以矩形跷跷板状配位几何与四个Ga3+成键。
8. 第八类O2-占位位点的配位几何与第一、第二类一致。

搜集汇总

背景与挑战

背景概述

该数据集提供了LiGa5O8材料的详细晶体结构信息，包括其正交晶系C222_1空间群的结构特征、两种不等价Li1+位点和六种不等价Ga3+位点的键合情况，以及八种不等价O2-位点的几何构型。数据集重点描述了各原子间的键长范围和键合方式，为材料科学研究提供了重要参考。