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 twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is three shorter (1.93 Å) and one longer (2.03 Å) Mg–O bond length. 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 56–62°. There is three shorter (1.94 Å) and one longer (2.03 Å) Mg–O bond length. 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 58–63°. There are a spread of Mg–O bond distances ranging from 1.92–1.97 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 57–64°. There is one shorter (1.93 Å) and three longer (1.96 Å) Mg–O bond length. 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 53–58°. There is three shorter (1.78 Å) and one longer (1.80 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 1.85–1.99 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Al–O bond distances ranging from 1.78–1.86 Å. In the fourth 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 1.84–2.05 Å. 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 five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.05 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 four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.00 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 54–63°. There are a spread of Al–O bond distances ranging from 1.73–1.88 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the ninth 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 1.80–2.11 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.78 Å) and three longer (1.87 Å) Al–O bond length. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.99 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 are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Al–O bond distances ranging from 1.76–1.87 Å. In the fourteenth 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 (1.88 Å) and three longer (1.97 Å) Al–O bond length. In the fifteenth 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 are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three 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 seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three 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 eighteenth 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 nineteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Al–O bond distances ranging from 1.75–1.89 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 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 in a distorted trigonal planar geometry to three Al3+ atoms. 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 to four Al3+ atoms to form distorted edge-sharing OAl4 tetrahedra. 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 rectangular see-saw-like geometry to four 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 to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 tetrahedra that share corners with three OMgAl3 tetrahedra, corners with two equivalent OMgAl3 trigonal pyramids, edges with two OMgAl3 tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 tetrahedra that share corners with three OMgAl3 tetrahedra, corners with two equivalent OMgAl3 trigonal pyramids, edges with two equivalent OMgAl3 tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirtieth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 trigonal pyramids that share corners with six OMgAl3 tetrahedra and corners with three equivalent OAl4 trigonal pyramids.

MgAl₆O₁₀为β-硫化铟（beta indium sulfide）衍生结构，结晶于单斜晶系Cm空间群，其结构为三维框架。存在4个不等价的Mg²+位点。
在第一个Mg²+位点中，Mg²+与4个O²-原子配位，形成MgO₄四面体，该四面体与12个AlO₆八面体共顶点。共顶点八面体的倾斜角范围为57°~61°，Mg-O键存在3条较短键长（1.93 Å）与1条较长键长（2.03 Å）。
在第二个Mg²+位点中，Mg²+与4个O²-原子配位，形成MgO₄四面体，该四面体与12个AlO₆八面体共顶点。共顶点八面体的倾斜角范围为56°~62°，Mg-O键存在3条较短键长（1.94 Å）与1条较长键长（2.03 Å）。
在第三个Mg²+位点中，Mg²+与4个O²-原子配位，形成MgO₄四面体，该四面体与12个AlO₆八面体共顶点。共顶点八面体的倾斜角范围为58°~63°，Mg-O键距分布范围为1.92~1.97 Å。
在第四个Mg²+位点中，Mg²+与4个O²-原子配位，形成MgO₄四面体，该四面体与12个AlO₆八面体共顶点。共顶点八面体的倾斜角范围为57°~64°，Mg-O键存在1条较短键长（1.93 Å）与3条较长键长（1.96 Å）。
存在19个不等价的Al³+位点。
在第一个Al³+位点中，Al³+与4个O²-原子配位，形成共顶点的AlO₄四面体。共顶点八面体的倾斜角范围为53°~58°，Al-O键存在3条较短键长（1.78 Å）与1条较长键长（1.80 Å）。
在第二个Al³+位点中，Al³+与6个O²-原子配位，形成AlO₆八面体，该八面体与6个AlO₄四面体共顶点，与5个AlO₆八面体共边。Al-O键距分布范围为1.85~1.99 Å。
在第三个Al³+位点中，Al³+与4个O²-原子配位，形成共顶点的AlO₄四面体。共顶点八面体的倾斜角范围为50°~58°，Al-O键距分布范围为1.78~1.86 Å。
在第四个Al³+位点中，Al³+与6个O²-原子配位，形成AlO₆八面体，该八面体与6个AlO₄四面体共顶点，与5个AlO₆八面体共边。Al-O键距分布范围为1.84~2.05 Å。
在第五个Al³+位点中，Al³+与6个O²-原子配位，形成AlO₆八面体，该八面体与6个AlO₄四面体共顶点，与5个AlO₆八面体共边。Al-O键距分布范围为1.85~2.05 Å。
在第六个Al³+位点中，Al³+与6个O²-原子配位，形成AlO₆八面体，该八面体与6个AlO₄四面体共顶点，与4个AlO₆八面体共边。Al-O键距分布范围为1.90~2.00 Å。
在第七个Al³+位点中，Al³+与4个O²-原子配位，形成共顶点的AlO₄四面体。共顶点八面体的倾斜角范围为54°~63°，Al-O键距分布范围为1.73~1.88 Å。
在第八个Al³+位点中，Al³+与6个O²-原子配位，形成AlO₆八面体，该八面体与3个MgO₄四面体、3个AlO₄四面体共顶点，与6个AlO₆八面体共边。Al-O键距分布范围为1.90~1.96 Å。
在第九个Al³+位点中，Al³+与6个O²-原子配位，形成AlO₆八面体，该八面体与6个AlO₄四面体共顶点，与5个AlO₆八面体共边。Al-O键距分布范围为1.80~2.11 Å。
在第十个Al³+位点中，Al³+与4个O²-原子配位，形成共顶点的AlO₄四面体。共顶点八面体的倾斜角范围为56°~61°，Al-O键存在1条较短键长（1.78 Å）与3条较长键长（1.87 Å）。
在第十一个Al³+位点中，Al³+与6个O²-原子配位，形成AlO₆八面体，该八面体与3个MgO₄四面体、3个AlO₄四面体共顶点，与6个AlO₆八面体共边。Al-O键距分布范围为1.89~1.99 Å。
在第十二个Al³+位点中，Al³+与6个O²-原子配位，形成AlO₆八面体，该八面体与6个MgO₄四面体共顶点，与6个AlO₆八面体共边。Al-O键距分布范围为1.90~1.96 Å。
在第十三个Al³+位点中，Al³+与4个O²-原子配位，形成共顶点的AlO₄四面体。共顶点八面体的倾斜角范围为46°~60°，Al-O键距分布范围为1.76~1.87 Å。
在第十四个Al³+位点中，Al³+与6个O²-原子配位，形成AlO₆八面体，该八面体与6个MgO₄四面体共顶点，与6个AlO₆八面体共边。Al-O键存在3条较短键长（1.88 Å）与3条较长键长（1.97 Å）。
在第十五个Al³+位点中，Al³+与6个O²-原子配位，形成AlO₆八面体，该八面体与6个MgO₄四面体共顶点，与6个AlO₆八面体共边。Al-O键距分布范围为1.90~1.96 Å。
在第十六个Al³+位点中，Al³+与6个O²-原子配位，形成AlO₆八面体，该八面体与3个MgO₄四面体、3个AlO₄四面体共顶点，与5个AlO₆八面体共边。Al-O键距分布范围为1.88~1.98 Å。
在第十七个Al³+位点中，Al³+与6个O²-原子配位，形成AlO₆八面体，该八面体与3个MgO₄四面体、3个AlO₄四面体共顶点，与5个AlO₆八面体共边。Al-O键距分布范围为1.88~1.98 Å。
在第十八个Al³+位点中，Al³+与6个O²-原子配位，形成AlO₆八面体，该八面体与6个MgO₄四面体共顶点，与6个AlO₆八面体共边。Al-O键存在3条较短键长（1.87 Å）与3条较长键长（1.98 Å）。
在第十九个Al³+位点中，Al³+与4个O²-原子配位，形成共顶点的AlO₄四面体。共顶点八面体的倾斜角范围为54°~60°，Al-O键距分布范围为1.75~1.89 Å。
存在30个不等价的O²-位点。
在第一个O²-位点中，O²-以畸变三角平面几何构型与3个Al³+原子配位。
在第二个O²-位点中，O²-以矩形跷板式几何构型与4个Al³+原子配位。
在第三个O²-位点中，O²-以三角平面几何构型与3个Al³+原子配位。
在第四个O²-位点中，O²-以畸变三角平面几何构型与3个Al³+原子配位。
在第五个O²-位点中，O²-与4个Al³+原子配位，形成畸变共边OAl₄三角锥。
在第六个O²-位点中，O²-以畸变三角平面几何构型与3个Al³+原子配位。
在第七个O²-位点中，O²-以畸变矩形跷板式几何构型与4个Al³+原子配位。
在第八个O²-位点中，O²-与4个Al³+原子配位，形成畸变共边OAl₄四面体。
在第九个O²-位点中，O²-以矩形跷板式几何构型与4个Al³+原子配位。
在第十个O²-位点中，O²-以矩形跷板式几何构型与4个Al³+原子配位。
在第十一个O²-位点中，O²-以矩形跷板式几何构型与4个Al³+原子配位。
在第十二个O²-位点中，O²-以畸变三角平面几何构型与3个Al³+原子配位。
在第十三个O²-位点中，O²-与1个Mg²+和3个Al³+原子配位，形成畸变共顶点OMgAl₃四面体。
在第十四个O²-位点中，O²-以畸变三角平面几何构型与3个Al³+原子配位。
在第十五个O²-位点中，O²-以矩形跷板式几何构型与4个Al³+原子配位。
在第十六个O²-位点中，O²-与1个Mg²+和3个Al³+原子配位，形成畸变共边与共顶点混合型OMgAl₃三角锥。
在第十七个O²-位点中，O²-与1个Mg²+和3个Al³+原子配位，形成畸变共边与共顶点混合型OMgAl₃四面体。
在第十八个O²-位点中，O²-与1个Mg²+和3个Al³+原子配位，形成畸变共边与共顶点混合型OMgAl₃四面体。
在第十九个O²-位点中，O²-以矩形跷板式几何构型与4个Al³+原子配位。
在第二十个O²-位点中，O²-与1个Mg²+和3个Al³+原子配位，形成畸变共边与共顶点混合型OMgAl₃四面体。
在第二十一个O²-位点中，O²-与1个Mg²+和3个Al³+原子配位，形成畸变共边与共顶点混合型OMgAl₃三角锥。
在第二十二个O²-位点中，O²-与1个Mg²+和3个Al³+原子配位，形成畸变OMgAl₃四面体，该四面体与3个OMgAl₃四面体共顶点、与2个等价OMgAl₃三角锥共顶点、与2个OMgAl₃四面体共边、与1个OAl₄三角锥形成边-边连接。
在第二十三个O²-位点中，O²-以畸变矩形跷板式几何构型与1个Mg²+和3个Al³+原子配位。
在第二十四个O²-位点中，O²-与4个Al³+原子配位，形成畸变共边与共顶点混合型OAl₄三角锥。
在第二十五个O²-位点中，O²-以畸变矩形跷板式几何构型与1个Mg²+和3个Al³+原子配位。
在第二十六个O²-位点中，O²-与1个Mg²+和3个Al³+原子配位，形成畸变共顶点OMgAl₃三角锥。
在第二十七个O²-位点中，O²-与1个Mg²+和3个Al³+原子配位，形成畸变OMgAl₃四面体，该四面体与3个OMgAl₃四面体共顶点、与2个等价OMgAl₃三角锥共顶点、与2个等价OMgAl₃四面体共边、与1个OAl₄三角锥形成边-边连接。
在第二十八个O²-位点中，O²-以畸变三角平面几何构型与3个Al³+原子配位。
在第二十九个O²-位点中，O²-以畸变三角平面几何构型与3个Al³+原子配位。
在第三十个O²-位点中，O²-与1个Mg²+和3个Al³+原子配位，形成畸变OMgAl₃三角锥，该三角锥与6个OMgAl₃四面体共顶点、与3个等价OAl₄三角锥共顶点。