Materials Data on KMg8Al17Si19O72 by Materials Project

Abstract

KMg8Al17Si19O72 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.86–3.31 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.26 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.27 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.33 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted 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 2.00–2.27 Å. In the fifth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.44 Å. In the sixth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.45 Å. In the seventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.38 Å. In the eighth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five 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 2.05–2.28 Å. There are seventeen inequivalent Al sites. In the first 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 (1.75 Å) and two longer (1.80 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Al–O bond distances ranging from 1.70–1.84 Å. In the third 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 48–50°. There are a spread of Al–O bond distances ranging from 1.68–1.84 Å. In the fourth 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 37–48°. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the 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 40–48°. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the sixth 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 52°. There is two shorter (1.73 Å) and two longer (1.81 Å) Al–O bond length. In the seventh 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 45–54°. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the eighth 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 are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the ninth 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 are a spread of Al–O bond distances ranging from 1.74–1.81 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 40–52°. There are a spread of Al–O bond distances ranging from 1.69–1.78 Å. In the eleventh 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 41–50°. There are a spread of Al–O bond distances ranging from 1.68–1.80 Å. In the twelfth 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 39–50°. There are a spread of Al–O bond distances ranging from 1.69–1.79 Å. In the thirteenth 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 39–49°. There are a spread of Al–O bond distances ranging from 1.69–1.80 Å. In the fourteenth 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 are a spread of Al–O bond distances ranging from 1.74–1.83 Å. In the fifteenth 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 are a spread of Al–O bond distances ranging from 1.73–1.83 Å. In the sixteenth 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 41–51°. There are a spread of Al–O bond distances ranging from 1.72–1.78 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 41–53°. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. There are nineteen 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 SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. In the third 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 42–49°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the fourth 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 42–49°. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. In the fifth 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 39–47°. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the sixth 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 38–47°. There are a spread of Si–O bond distances ranging from 1.57–1.70 Å. In the seventh 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 1.62–1.68 Å. In the eighth 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 45–47°. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. In the twelfth 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 40–51°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra t