Materials Data on Li3Al(BO3)2 by Materials Project

Li3AlB2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra and corners with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.64 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom.

Li₃AlB₂O₆ 结晶于三斜晶系P-1空间群。该晶体为三维骨架结构，存在三个不等价的Li⁺位点。在第一个Li⁺位点中，Li⁺与四个O²⁻离子成键，形成LiO₄三角锥结构；该三角锥与一个LiO₄四面体共享一个顶点、与一个AlO₄四面体共享一个顶点、与两个等价的LiO₄三角锥共享顶点，并与两个LiO₄三角锥共享边。Li–O键的键长分布范围为1.95~2.06 Å。在第二个Li⁺位点中，Li⁺与四个O²⁻离子成键，形成畸变的LiO₄三角锥结构；该结构与两个等价的LiO₄四面体共享顶点、与两个等价的LiO₄三角锥共享顶点、与一个AlO₄四面体共享一条边，并与一个LiO₄三角锥共享一条边。Li–O键的键长分布范围为1.90~2.23 Å。在第三个Li⁺位点中，Li⁺与四个O²⁻离子成键，形成畸变的LiO₄四面体结构；该结构与三个等价的AlO₄四面体共享顶点，并与三个LiO₄三角锥共享顶点。Li–O键的键长分布范围为1.92~2.64 Å。Al³+离子与四个O²⁻离子成键，形成AlO₄四面体结构；该四面体与三个等价的LiO₄四面体共享顶点、与一个LiO₄三角锥共享一个顶点，并与一个LiO₄三角锥共享一条边。Al–O键的键长分布范围为1.77~1.80 Å。存在两个不等价的B³+位点。在第一个B³+位点中，B³+采取平面三角形配位构型，与三个O²⁻离子成键，其中存在一个较短的B–O键长（1.35 Å）和两个较长的B–O键长（1.41 Å）。在第二个B³+位点中，B³+同样采取平面三角形配位构型，与三个O²⁻离子成键，B–O键的键长分布范围为1.36~1.41 Å。存在六个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻采取平面三角形配位构型，分别与一个Li⁺、一个Al³+和一个B³+离子成键。在第二个O²⁻位点中，O²⁻采取畸变三角锥配位构型，分别与两个Li⁺、一个Al³+和一个B³+离子成键。在第三个O²⁻位点中，O²⁻采取矩形跷跷板状配位构型，分别与三个Li⁺和一个B³+离子成键。在第四个O²⁻位点中，O²⁻采取畸变矩形跷跷板状配位构型，分别与三个Li⁺和一个B³+离子成键。在第五个O²⁻位点中，O²⁻采取四配位构型，分别与两个Li⁺、一个Al³+和一个B³+离子成键。在第六个O²⁻位点中，O²⁻采取平面三角形配位构型，分别与一个Li⁺、一个Al³+和一个B³+离子成键。