Materials Data on LaAl12O19 by Materials Project

LaAl12O19 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. La2+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent LaO12 cuboctahedra, edges with six AlO6 octahedra, edges with three equivalent AlO5 trigonal bipyramids, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.88 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, corners with three equivalent AlO5 trigonal bipyramids, faces with three equivalent LaO12 cuboctahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.88–2.01 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 54–58°. There are a spread of Al–O bond distances ranging from 1.83–1.85 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, corners with three equivalent AlO5 trigonal bipyramids, faces with three equivalent LaO12 cuboctahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Al–O bond distances ranging from 1.89–1.99 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. All Al–O bond lengths are 1.85 Å. In the seventh Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with twelve AlO6 octahedra and edges with three equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Al–O bond distances ranging from 1.78–2.49 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 tetrahedra. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La2+ and three Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La2+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids.

搜集汇总

背景与挑战

背景概述

该数据集详细记录了LaAl12O19的晶体结构信息，包括其单斜Cc空间群的三维结构、La2+和Al3+与O2-的键合方式及键长范围。数据揭示了不同原子位点的配位环境和结构特点，为材料科学研究提供了重要参考。