Materials Data on MgAl6O10 by Materials Project

MgAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Mg–O bond distances ranging from 1.88–2.00 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mg–O bond distances ranging from 1.90–1.96 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Mg–O bond distances ranging from 1.92–2.03 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are three shorter (1.93 Å) and one longer (2.08 Å) Mg–O bond lengths. There are nineteen 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 55–58°. There is three shorter (1.76 Å) and one longer (1.86 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 1.88–1.98 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 1.86–2.02 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 46–58°. There are a spread of Al–O bond distances ranging from 1.75–1.87 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.02 Å. In the sixth 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 1.82–2.05 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is one shorter (1.76 Å) and three longer (1.90 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Al–O bond distances ranging from 1.77–1.89 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.87 Å) and three longer (1.98 Å) Al–O bond length. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There is three shorter (1.83 Å) and three longer (2.02 Å) Al–O bond length. In the eighteenth 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°. There are a spread of Al–O bond distances ranging from 1.78–1.85 Å. In the nineteenth 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°. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three 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 to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the seventeenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 trigonal pyramids that share a cornercorner with one OMgAl3 tetrahedra, corners with three OMgAl3 trigonal pyramids, and an edgeedge with one OAl4 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-third O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 trigonal pyramids that share corners with four OMgAl3 trigonal pyramids, an edgeedge with one OMgAl3 tetrahedra, and edges with two equivalent OAl4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form OMgAl3 tetrahedra that share corners with three OMgAl3 trigonal pyramids and edges with three OAl4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 trigonal pyramids that share corners with three OMgAl3 trigonal pyramids, an edgeedge with one OMgAl3 tetrahedra, and edges with two OAl4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.

本数据集所涉晶体材料为MgAl6O10，该材料由β-硫化铟（beta indium sulfide）衍生得到，结晶于单斜晶系（monoclinic）Cm空间群（space group），整体为三维骨架结构。体系中存在4个不等价的Mg²+位点：在第一个Mg²+位点中，Mg²+与4个O²-配位形成MgO4四面体（tetrahedra），该四面体与11个AlO6八面体（octahedra）共顶点（corner-sharing）连接；共顶点八面体的倾斜角范围为54°~67°，Mg–O键长分布于1.88~2.00 Å之间。在第二个Mg²+位点中，Mg²+与4个O²-配位形成MgO4四面体，该四面体与12个AlO6八面体共顶点连接；共顶点八面体的倾斜角范围为57°~63°，Mg–O键长分布于1.90~1.96 Å之间。在第三个Mg²+位点中，Mg²+与4个O²-配位形成MgO4四面体，该四面体与12个AlO6八面体共顶点连接；共顶点八面体的倾斜角范围为53°~63°，Mg–O键长分布于1.92~2.03 Å之间。在第四个Mg²+位点中，Mg²+与4个O²-配位形成MgO4四面体，该四面体与12个AlO6八面体共顶点连接；共顶点八面体的倾斜角范围为56°~62°，Mg–O键长包含3条较短的1.93 Å键与1条较长的2.08 Å键。体系中存在19个不等价的Al³+位点：在第一个Al³+位点中，Al³+与4个O²-配位形成AlO4四面体，该四面体与其他八面体共顶点连接；共顶点八面体的倾斜角范围为55°~58°，Al–O键长包含3条较短的1.76 Å键与1条较长的1.86 Å键。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AlO4四面体共顶点，同时与5个AlO6八面体共边（edge-sharing）；Al–O键长分布于1.88~1.98 Å之间。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AlO4四面体共顶点，同时与5个AlO6八面体共边；Al–O键长分布于1.86~2.02 Å之间。在第四个Al³+位点中，Al³+与4个O²-配位形成AlO4四面体，该四面体与其他八面体共顶点连接；共顶点八面体的倾斜角范围为46°~58°，Al–O键长分布于1.75~1.87 Å之间。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1个MgO4四面体共享1个顶点、与5个AlO4四面体共顶点，同时与4个AlO6八面体共边；Al–O键长分布于1.81~2.02 Å之间。在第六个Al³+位点中，Al³+与6个O²-配位形成AlO6八面体，该八面体与6个AlO4四面体共顶点，同时与5个AlO6八面体共边；Al–O键长分布于1.82~2.05 Å之间。在第七个Al³+位点中，Al³+与4个O²-配位形成AlO4四面体，该四面体与其他八面体共顶点连接；共顶点八面体的倾斜角范围为56°~62°，Al–O键长包含1条较短的1.76 Å键与3条较长的1.90 Å键。在第八个Al³+位点中，Al³+与6个O²-配位形成AlO6八面体，该八面体与3个等价的MgO4四面体共顶点、与3个等价的AlO4四面体共顶点，同时与5个AlO6八面体共边；Al–O键长分布于1.84~2.03 Å之间。在第九个Al³+位点中，Al³+与6个O²-配位形成AlO6八面体，该八面体与1个AlO4四面体共享1个顶点、与5个MgO4四面体共顶点，同时与6个AlO6八面体共边；Al–O键长分布于1.87~1.96 Å之间。在第十个Al³+位点中，Al³+与6个O²-配位形成AlO6八面体，该八面体与2个等价的AlO4四面体共顶点、与4个MgO4四面体共顶点，同时与6个AlO6八面体共边；Al–O键长分布于1.89~2.00 Å之间。在第十一个Al³+位点中，Al³+与4个O²-配位形成AlO4四面体，该四面体与其他八面体共顶点连接；共顶点八面体的倾斜角范围为49°~60°，Al–O键长分布于1.77~1.89 Å之间。在第十二个Al³+位点中，Al³+与6个O²-配位形成AlO6八面体，该八面体与6个MgO4四面体共顶点，同时与6个AlO6八面体共边；Al–O键长包含3条较短的1.87 Å键与3条较长的1.98 Å键。在第十三个Al³+位点中，Al³+与6个O²-配位形成AlO6八面体，该八面体与1个AlO4四面体共享1个顶点、与5个MgO4四面体共顶点，同时与6个AlO6八面体共边；Al–O键长分布于1.86~1.96 Å之间。在第十四个Al³+位点中，Al³+与6个O²-配位形成AlO6八面体，该八面体与2个等价的AlO4四面体共顶点、与4个MgO4四面体共顶点，同时与6个AlO6八面体共边；Al–O键长分布于1.89~2.00 Å之间。在第十五个Al³+位点中，Al³+与6个O²-配位形成AlO6八面体，该八面体与2个等价的MgO4四面体共顶点、与4个AlO4四面体共顶点，同时与5个AlO6八面体共边；Al–O键长分布于1.85~2.02 Å之间。在第十六个Al³+位点中，Al³+与6个O²-配位形成AlO6八面体，该八面体与2个等价的MgO4四面体共顶点、与4个AlO4四面体共顶点，同时与5个AlO6八面体共边；Al–O键长分布于1.85~2.03 Å之间。在第十七个Al³+位点中，Al³+与6个O²-配位形成AlO6八面体，该八面体与3个等价的MgO4四面体共顶点、与3个等价的AlO4四面体共顶点，同时与6个AlO6八面体共边；Al–O键长包含3条较短的1.83 Å键与3条较长的2.02 Å键。在第十八个Al³+位点中，Al³+与4个O²-配位形成AlO4四面体，该四面体与其他八面体共顶点连接；共顶点八面体的倾斜角范围为54°~59°，Al–O键长分布于1.78~1.85 Å之间。在第十九个Al³+位点中，Al³+与4个O²-配位形成AlO4四面体，该四面体与其他八面体共顶点连接；共顶点八面体的倾斜角范围为54°~59°，Al–O键长分布于1.78~1.83 Å之间。体系中存在30个不等价的O²-位点：在第一个O²-位点中，O²-以畸变三角平面构型与3个Al³+配位。在第二个O²-位点中，O²-以矩形跷跷板状构型与4个Al³+配位。在第三个O²-位点中，O²-以畸变三角平面构型与3个Al³+配位。在第四个O²-位点中，O²-以畸变三角平面构型与3个Al³+配位。在第五个O²-位点中，O²-与4个Al³+配位，形成畸变的共边OAl4三角锥。在第六个O²-位点中，O²-与4个Al³+配位，形成畸变的共边OAl4三角锥。在第七个O²-位点中，O²-以畸变矩形跷跷板状构型与4个Al³+配位。在第八个O²-位点中，O²-以三角平面构型与1个Mg²+和2个等价的Al³+配位。在第九个O²-位点中，O²-以矩形跷跷板状构型与4个Al³+配位。在第十个O²-位点中，O²-以畸变矩形跷跷板状构型与1个Mg²+和3个Al³+配位。在第十一个O²-位点中，O²-以矩形跷跷板状构型与4个Al³+配位。在第十二个O²-位点中，O²-以畸变三角平面构型与3个Al³+配位。在第十三个O²-位点中，O²-以畸变三角平面构型与3个Al³+配位。在第十四个O²-位点中，O²-与1个Mg²+和3个Al³+配位，形成畸变的共顶点OMgAl3三角锥。在第十五个O²-位点中，O²-以畸变矩形跷跷板状构型与1个Mg²+和3个Al³+配位。在第十六个O²-位点中，O²-以畸变矩形跷跷板状构型与1个Mg²+和3个Al³+配位。在第十七个O²-位点中，O²-与1个Mg²+和3个Al³+配位，形成畸变的OMgAl3三角锥，该三角锥与1个OMgAl3四面体共享1个顶点、与3个OMgAl3三角锥共顶点，同时与1个OAl4三角锥共边。在第十八个O²-位点中，O²-与4个Al³+配位，形成兼具畸变共顶点与共边特征的OAl4三角锥结构。在第十九个O²-位点中，O²-以畸变矩形跷跷板状构型与1个Mg²+和3个Al³+配位。在第二十个O²-位点中，O²-以畸变矩形跷跷板状构型与1个Mg²+和3个Al³+配位。在第二十一个O²-位点中，O²-与1个Mg²+和3个Al³+配位，形成畸变的共顶点OMgAl3三角锥。在第二十二个O²-位点中，O²-以畸变矩形跷跷板状构型与1个Mg²+和3个Al³+配位。在第二十三个O²-位点中，O²-与4个Al³+配位，形成畸变的OAl4三角锥，该三角锥与4个OMgAl3三角锥共顶点、与1个OMgAl3四面体共边，同时与2个等价的OAl4三角锥共边。在第二十四个O²-位点中，O²-与1个Mg²+和3个Al³+配位，形成OMgAl3四面体，该四面体与3个OMgAl3三角锥共顶点，同时与3个OAl4三角锥共边。在第二十五个O²-位点中，O²-以畸变三角锥构型与4个Al³+配位。在第二十六个O²-位点中，O²-与4个Al³+配位，形成畸变的OAl4三角锥，该三角锥与3个OMgAl3三角锥共顶点、与1个OMgAl3四面体共边，同时与2个OAl4三角锥共边。在第二十七个O²-位点中，O²-以畸变矩形跷跷板状构型与1个Mg²+和3个Al³+配位。在第二十八个O²-位点中，O²-以三角平面构型与3个Al³+配位。在第二十九个O²-位点中，O²-以矩形跷跷板状构型与4个Al³+配位。在第三十个O²-位点中，O²-以三角平面构型与3个Al³+配位。