DOI: 10.17188/1284793
title: Materials Data on CsMg12Al25Si29O108 by Materials Project

description: CsMg12Al25Si29O108 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.51–3.72 Å. There are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.22 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.24 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.24 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.22 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. In the eighth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.23 Å. In the ninth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. In the tenth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.23 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with three AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.29 Å. There are twenty-five inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.73 Å) and two longer (1.81 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two MgO6 octahedra. There is two shorter (1.74 Å) and two longer (1.82 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two MgO6 octahedra. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the sixth Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two MgO6 octahedra. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Al–O bond distances ranging from 1.73–1.76 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the twelfth Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the thirteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourteenth Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the fifteenth Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the sixteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the seventeenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the eighteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.72 Å) and two longer (1.79 Å) Al–O bond length. In the nineteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the twentieth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the twenty-first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Al–O bond distances ranging from 1.73–1.76 Å. In the twenty-second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Al–O bond distances ranging from 1.73–1.76 Å. In the twenty-third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Al–O bond distances ranging from 1.71–1.79 Å. In the twenty-fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the twenty-fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. There are twenty-nine inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Si–O bond distances ranging from 1.57–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a corn