Title: Materials Data on Rb10Al24Cd7(SiO4)24 by Materials Project

Abstract

Rb10Cd7Al24(SiO4)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Rb sites. In the first Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.80 Å) and one longer (2.86 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded in a 1-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.72–3.48 Å. In the third Rb site, Rb is bonded in a 1-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.72–3.44 Å. In the fourth Rb site, Rb is bonded in a 6-coordinate geometry to two O atoms. There are one shorter (2.74 Å) and one longer (2.82 Å) Rb–O bond lengths. In the fifth Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.68 Å) and one longer (2.71 Å) Rb–O bond lengths. In the sixth Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.68–2.71 Å. In the seventh Rb site, Rb is bondedmore » in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. In the eighth Rb site, Rb is bonded in a 6-coordinate geometry to two O atoms. There are one shorter (2.76 Å) and one longer (2.92 Å) Rb–O bond lengths. In the ninth Rb site, Rb is bonded in a 6-coordinate geometry to two O atoms. There are one shorter (2.75 Å) and one longer (2.91 Å) Rb–O bond lengths. In the tenth Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. All Rb–O bond lengths are 2.68 Å. 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 2.33–2.52 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 2.32–2.48 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 2.33–2.52 Å. In the fourth 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 2.34–2.54 Å. In the fifth 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 2.16–2.20 Å. In the sixth Cd site, Cd is bonded in a trigonal planar geometry to three O atoms. There are two shorter (2.16 Å) and one longer (2.19 Å) Cd–O bond lengths. In the seventh Cd site, Cd is bonded in a trigonal planar geometry to three O atoms. There are two shorter (2.17 Å) and one longer (2.19 Å) Cd–O bond lengths. 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 1.72–1.82 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 72°. There are a spread of Al–O bond distances ranging from 1.71–1.83 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 72°. There are a spread of Al–O bond distances ranging from 1.71–1.84 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 68°. There are a spread of Al–O bond distances ranging from 1.74–1.81 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 69°. 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 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 1.74–1.80 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 1.73–1.81 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 66°. There are a spread of Al–O bond distances ranging from 1.74–1.80 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 1.74–1.79 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 66°. There are a spread of Al–O bond distances ranging from 1.74–1.83 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 67°. There are a spread of Al–O bond distances ranging from 1.74–1.82 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 73°. There are a spread of Al–O bond distances ranging from 1.74–1.82 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 64°. There are a spread of Al–O bond distances ranging from 1.73–1.82 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 1.73–1.80 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 72°. There are a spread of Al–O bond distances ranging from 1.73–1.81 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 69°. There are a spread of Al–O bond distances ranging from 1.74–1.80 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 71°. There are a spread of Al–O bond distances ranging from 1.74–1.80 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 70°. There are a spread of Al–O bond distances ranging from 1.74–1.79 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 71°. There are a spread of Al–O bond distances ranging from 1.74–1.82 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 68°. There are a spread of Al–O bond distances ranging from 1.73–1.81 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 69°. There are a spread of Al–O bond distances ranging from 1.73–1.82 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 65°. There are a spread of Al–O bond distances ranging from 1.73–1.79 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 67°. There are a spread of Al–O bond distances ranging from 1.74–1.79 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 1.73–1.80 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 65°. 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 66°. There are a spread of Si–O bond distances ranging from 1.60–1.70 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 62°. 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 64°. There are a spread of Si–O bond distances ranging from 1.62–1.68 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 61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 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 61°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the eighth Si« less

Authors:

The Materials Project

Publication Date:

Wed Oct 23 00:00:00 EDT 2019

Other Number(s):

mp-707302

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Rb10Al24Cd7(SiO4)24; Al-Cd-O-Rb-Si

OSTI Identifier:

1286371

DOI:

https://doi.org/10.17188/1286371