DOI: 10.17188/1285153
title: Materials Data on Al24Tl10Cd7(SiO4)24 by Materials Project

description: Cd7Tl10Al24(SiO4)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AlO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.32–2.51 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AlO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.49 Å. In the third Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AlO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.32–2.52 Å. In the fourth Cd site, Cd is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Cd–O bond distances ranging from 2.14–2.19 Å. In the fifth Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AlO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.32–2.50 Å. In the sixth Cd site, Cd is bonded in a trigonal planar geometry to three O atoms. There are two shorter (2.15 Å) and one longer (2.16 Å) Cd–O bond lengths. In the seventh Cd site, Cd is bonded in a trigonal planar geometry to three O atoms. There are a spread of Cd–O bond distances ranging from 2.14–2.19 Å. There are ten inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.67–2.70 Å. In the second Tl site, Tl is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.59 Å) and two longer (2.67 Å) Tl–O bond lengths. In the third Tl site, Tl is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (2.76 Å) and one longer (2.80 Å) Tl–O bond lengths. In the fourth Tl site, Tl is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.63–2.67 Å. In the fifth Tl site, Tl is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (2.64 Å) and one longer (2.82 Å) Tl–O bond lengths. In the sixth Tl site, Tl is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.59 Å) and two longer (2.63 Å) Tl–O bond lengths. In the seventh Tl site, Tl is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (2.75 Å) and one longer (2.79 Å) Tl–O bond lengths. In the eighth Tl site, Tl is bonded in a distorted single-bond geometry to two O atoms. There are one shorter (2.64 Å) and one longer (2.85 Å) Tl–O bond lengths. In the ninth Tl site, Tl is bonded in a distorted single-bond geometry to one O atom. The Tl–O bond length is 2.63 Å. In the tenth Tl site, Tl is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.60–2.63 Å. There are twenty-four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the thirteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the fourteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the fifteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the sixteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the seventeenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the eighteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the nineteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the twentieth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the twenty-first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the twenty-second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the twenty-third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the twenty-fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. There are twenty-four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Si–O