Materials Data on Al2O3 by Materials Project

Al2O3 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There is two shorter (1.77 Å) and two longer (1.83 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms.

三氧化二铝（Al₂O₃）具有类β-硫化铟晶体结构，结晶于单斜晶系C2/c空间群。该结构为三维骨架结构，共包含5个不等价的三价铝离子（Al³⁺）位点。在第一个Al³⁺位点中，Al³⁺与4个二价氧离子（O²⁻）配位，形成共顶点的AlO₄四面体。共顶点八面体的倾斜角范围为51°~60°，该位点的Al-O键长包含2条较短键长（1.77 Å）与2条较长键长（1.83 Å）。在第二个Al³⁺位点中，Al³⁺与6个O²⁻配位，形成AlO₆八面体，该八面体与6个AlO₄四面体共享顶点，同时与5个AlO₆八面体共享边。该位点的Al-O键长分布范围为1.83 Å~2.05 Å。在第三个Al³⁺位点中，Al³⁺与6个O²⁻配位，形成AlO₆八面体，该八面体与6个AlO₄四面体共享顶点，同时与5个AlO₆八面体共享边。该位点的Al-O键长分布范围为1.85 Å~1.99 Å。在第四个Al³⁺位点中，Al³⁺与4个O²⁻配位，形成共顶点的AlO₄四面体。共顶点八面体的倾斜角范围为54°~61°，该位点的Al-O键长包含2条较短键长（1.77 Å）与2条较长键长（1.85 Å）。在第五个Al³⁺位点中，Al³⁺与6个O²⁻配位，形成AlO₆八面体，该八面体与6个AlO₄四面体共享顶点，同时与4个AlO₆八面体共享边。该位点的Al-O键长分布范围为1.90 Å~1.94 Å。该体系共包含6个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻与4个Al³⁺配位，形成畸变的共享边OAl₄三角锥。在第二个O²⁻位点中，O²⁻以畸变三角平面几何构型与3个Al³⁺配位。在第三个O²⁻位点中，O²⁻以畸变矩形跷跷板状几何构型与4个Al³⁺配位。在第四个O²⁻位点中，O²⁻以畸变三角平面几何构型与3个Al³⁺配位。在第五个O²⁻位点中，O²⁻以矩形跷跷板状几何构型与4个Al³⁺配位。在第六个O²⁻位点中，O²⁻以畸变三角平面几何构型与3个Al³⁺配位。

搜集汇总

背景与挑战

背景概述

该数据集提供了Al2O3的详细晶体结构数据，包括单斜C2/c空间群中的三维结构。它描述了五种不等价铝原子位点，形成AlO4四面体和AlO6八面体，键长范围从1.77到2.05 Å，以及六种不等价氧原子位点的键合几何构型，为材料科学研究提供了关键的结构信息。